2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide

C83H98Cl2N16O21+2 — CID 159686941

IUPAC2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide
SMILESC.C.C.C.C.COc1ccc(CCc2cc([N+](=O)[O-])cc[n+]2O)cc1.COc1ccc(CCc2cc([N+](=O)[O-])ccn2)cc1.COc1ccc(CN)cc1.Nc1cc([N+](=O)[O-])ccn1.O=C(Cl)C1CC1.O=C(Nc1cc([N+](=O)[O-])ccn1)C1CC1.O=C(O)c1cnc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2c1.O=[N+]([O-])c1cc[n+](O)c(Cl)c1
InChIInChI=1S/C19H15N3O4.C14H15N2O4.C14H14N2O3.C9H9N3O3.C8H11NO.C5H4ClN2O3.C5H5N3O2.C4H5ClO.5CH4/c23-18(11-1-2-11)22-17-9-15(5-6-20-17)26-14-3-4-16-12(8-14)7-13(10-21-16)19(24)25;1-20-14-6-3-11(4-7-14)2-5-12-10-13(16(18)19)8-9-15(12)17;1-19-14-6-3-11(4-7-14)2-5-12-10-13(16(17)18)8-9-15-12;13-9(6-1-2-6)11-8-5-7(12(14)15)3-4-10-8;1-10-8-4-2-7(6-9)3-5-8;6-5-3-4(8(10)11)1-2-7(5)9;6-5-3-4(8(9)10)1-2-7-5;5-4(6)3-1-2-3;;;;;/h3-11H,1-2H2,(H,24,25)(H,20,22,23);3-4,6-10,17H,2,5H2,1H3;3-4,6-10H,2,5H2,1H3;3-6H,1-2H2,(H,10,11,13);2-5H,6,9H2,1H3;1-3,9H;1-3H,(H2,6,7);3H,1-2H2;5*1H4/q;+1;;;;+1;;;;;;;
InChIKeyMVXMCABLCGXOHW-UHFFFAOYSA-N
MW1726.69 g/mol
LogP16.35
Rot. Bonds23

About 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide

2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide (PubChem CID 159686941) has the molecular formula C83H98Cl2N16O21+2 and a molecular weight of 1726.69 g/mol. Its IUPAC name is 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide.

Molecular Properties

Compound Name2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide
PubChem CID159686941
Molecular FormulaC83H98Cl2N16O21+2
Molecular Weight1726.69 g/mol
Exact Mass1724.65
IUPAC Name2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide
SMILESC.C.C.C.C.COc1ccc(CCc2cc([N+](=O)[O-])cc[n+]2O)cc1.COc1ccc(CCc2cc([N+](=O)[O-])ccn2)cc1.COc1ccc(CN)cc1.Nc1cc([N+](=O)[O-])ccn1.O=C(Cl)C1CC1.O=C(Nc1cc([N+](=O)[O-])ccn1)C1CC1.O=C(O)c1cnc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2c1.O=[N+]([O-])c1cc[n+](O)c(Cl)c1
InChIInChI=1S/C19H15N3O4.C14H15N2O4.C14H14N2O3.C9H9N3O3.C8H11NO.C5H4ClN2O3.C5H5N3O2.C4H5ClO.5CH4/c23-18(11-1-2-11)22-17-9-15(5-6-20-17)26-14-3-4-16-12(8-14)7-13(10-21-16)19(24)25;1-20-14-6-3-11(4-7-14)2-5-12-10-13(16(18)19)8-9-15(12)17;1-19-14-6-3-11(4-7-14)2-5-12-10-13(16(17)18)8-9-15-12;13-9(6-1-2-6)11-8-5-7(12(14)15)3-4-10-8;1-10-8-4-2-7(6-9)3-5-8;6-5-3-4(8(10)11)1-2-7(5)9;6-5-3-4(8(9)10)1-2-7-5;5-4(6)3-1-2-3;;;;;/h3-11H,1-2H2,(H,24,25)(H,20,22,23);3-4,6-10,17H,2,5H2,1H3;3-4,6-10H,2,5H2,1H3;3-6H,1-2H2,(H,10,11,13);2-5H,6,9H2,1H3;1-3,9H;1-3H,(H2,6,7);3H,1-2H2;5*1H4/q;+1;;;;+1;;;;;;;
InChIKeyMVXMCABLCGXOHW-UHFFFAOYSA-N
XLogP16.35
TPSA529.90 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.69
LogP ≤ 516.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide with MolForge

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Related Compounds

2-amino-4,5-dimethoxybenzamide;N-(2-carbamoyl-4,5-dimethoxyphenyl)pyridine-3-carboxamide;4-chloro-6,7-dimethoxy-2-pyridin-3-ylquinazoline;6,7-dimethoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6,7-dimethoxy-2-pyridin-3-yl-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline;pyridine-3-carbonyl chloride;pyridine-3-carboxylic acid;4-[2-(sulfamoylamino)ethyl]piperidine;hydrochloride
CID 157329446
sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-1H-quinazoline-2,4-dione;pyridin-3-ylboronic acid;hydroxide
CID 157626035
6-(4-chlorophenoxy)-N-hydroxyquinoline-3-carboxamide;6-(4-chlorophenyl)-N-hydroxyquinoline-3-carboxamide;6-[(4-chlorophenyl)methyl]-N-hydroxyquinoline-3-carboxamide;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-hydroxyquinoline-3-carboxamide;N-hydroxy-7-(pyridin-4-ylamino)quinoline-3-carboxamide;N-hydroxy-6-pyridin-4-yloxyquinoline-3-carboxamide;N-hydroxy-7-pyridin-4-ylquinoline-3-carboxamide
CID 159159196
tert-butyl 6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-5-fluoropyridine-3-carboxylate;tert-butyl 6-iodopyridine-3-carboxylate;6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one;6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-5-fluoropyridine-3-carboxylic acid
CID 159300397
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one;6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-5-methylpyridine-3-carboxylic acid;methyl 6-fluoro-5-methylpyridine-3-carboxylate
CID 159582300
1-[4-(4-amino-2-fluorophenoxy)quinolin-7-yl]oxy-2-methylpropan-2-ol;4-chloro-7-methoxyquinoline;4-chloroquinolin-7-ol;1-(4-chloroquinolin-7-yl)oxy-2-methylpropan-2-ol;1-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-7-(4-fluorophenyl)-5H-isoquinolin-8-one;1-[4-(2-fluoro-4-nitrophenoxy)quinolin-7-yl]oxy-2-methylpropan-2-ol
CID 160211346
6-benzyl-N-hydroxyquinoline-3-carboxamide;6-(3-chlorophenoxy)-N-hydroxyquinoline-3-carboxamide;6-(2-cyclopropyl-2-oxoethyl)-N-hydroxyquinoline-3-carboxamide;6-[2-[3-[(dimethylamino)methyl]-5-methylphenyl]-2-oxoethyl]-N-hydroxyquinoline-3-carboxamide;N-hydroxy-7-[(4-methoxybenzoyl)amino]quinoline-3-carboxamide;N-hydroxy-7-methoxyquinoline-3-carboxamide;N-hydroxy-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]quinoline-3-carboxamide
CID 160284826
CID 160424954
CID 160424954
sodium;2-amino-5-methoxybenzoic acid;2-chloro-6-methoxy-3H-quinazolin-4-one;2,4-dichloro-6-methoxyquinazoline;N,N-dimethylaniline;5-methoxy-2-nitrobenzoic acid;6-methoxy-2-pyridin-3-yl-3H-quinazolin-4-one;6-methoxy-1H-quinazoline-2,4-dione;phosphoryl trichloride;pyridin-3-ylboronic acid;hydroxide
CID 161493234
tert-butyl 5-chloro-6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-3-carboxylate;tert-butyl 5,6-dichloropyridine-3-carboxylate;5-chloro-6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-3-carboxylic acid;6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 161513270
4-chloro-7-methylpyrido[4,3-d]pyrimidine;7-chloro-3H-pyrido[4,3-d]pyrimidin-4-one;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-(4-hydroxyphenyl)ethanone;1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-(7-methylpyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]ethanone;7-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 161515703
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one;6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-3-carboxylate
CID 161634932

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide?
The IUPAC name of 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide (CID 159686941) is 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide.
What is the SMILES notation for 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide?
The canonical SMILES for 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide is C.C.C.C.C.COc1ccc(CCc2cc([N+](=O)[O-])cc[n+]2O)cc1.COc1ccc(CCc2cc([N+](=O)[O-])ccn2)cc1.COc1ccc(CN)cc1.Nc1cc([N+](=O)[O-])ccn1.O=C(Cl)C1CC1.O=C(Nc1cc([N+](=O)[O-])ccn1)C1CC1.O=C(O)c1cnc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2c1.O=[N+]([O-])c1cc[n+](O)c(Cl)c1.
What is the InChIKey of 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide?
The InChIKey is MVXMCABLCGXOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4.C14H15N2O4.C14H14N2O3.C9H9N3O3.C8H11NO.C5H4ClN2O3.C5H5N3O2.C4H5ClO.5CH4/c23-18(11-1-2-11)22-17-9-15(5-6-20-17)26-14-3-4-16-12(8-14)7-13(10-21-16)19(24)25;1-20-14-6-3-11(4-7-14)2-5-12-10-13(16(18)19)8-9-15(12)17;1-19-14-6-3-11(4-7-14)2-5-12-10-13(16(17)18)8-9-15-12;13-9(6-1-2-6)11-8-5-7(12(14)15)3-4-10-8;1-10-8-4-2-7(6-9)3-5-8;6-5-3-4(8(10)11)1-2-7(5)9;6-5-3-4(8(9)10)1-2-7-5;5-4(6)3-1-2-3;;;;;/h3-11H,1-2H2,(H,24,25)(H,20,22,23);3-4,6-10,17H,2,5H2,1H3;3-4,6-10H,2,5H2,1H3;3-6H,1-2H2,(H,10,11,13);2-5H,6,9H2,1H3;1-3,9H;1-3H,(H2,6,7);3H,1-2H2;5*1H4/q;+1;;;;+1;;;;;;;.
What are the key properties of 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide?
2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide has a molecular weight of 1726.69 g/mol, XLogP of 16.35, 23 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-hydroxy-4-nitropyridin-1-ium;6-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]quinoline-3-carboxylic acid;cyclopropanecarbonyl chloride;1-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridin-1-ium;methane;2-[2-(4-methoxyphenyl)ethyl]-4-nitropyridine;(4-methoxyphenyl)methanamine;4-nitropyridin-2-amine;N-(4-nitro-2-pyridinyl)cyclopropanecarboxamide is sourced from PubChem (CID 159686941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).