2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene

C72H63Cl13FN15O8 — CID 161425251

IUPAC2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1N.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-].CN1Cc2cnc(Cl)cc2Nc2ccccc21.CNCc1cnc(Cl)cc1Cl.O=Cc1cnc(Cl)cc1Cl.O=[N+]([O-])c1ccccc1F.OCc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2.C13H13Cl2N3.C13H12ClN3.C8H7Cl2NO2.C7H8Cl2N2.C6H5Cl2NO.C6H3Cl2NO.C6H4FNO2/c1-17(8-9-7-16-13(15)6-10(9)14)11-4-2-3-5-12(11)18(19)20;1-18(12-5-3-2-4-11(12)16)8-9-7-17-13(15)6-10(9)14;1-17-8-9-7-15-13(14)6-11(9)16-10-4-2-3-5-12(10)17;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-10-3-5-4-11-7(9)2-6(5)8;2*7-5-1-6(8)9-2-4(5)3-10;7-5-3-1-2-4-6(5)8(9)10/h2-7H,8H2,1H3;2-7H,8,16H2,1H3;2-7,16H,8H2,1H3;3-4H,2H2,1H3;2,4,10H,3H2,1H3;1-2,10H,3H2;1-3H;1-4H
InChIKeyVXGRGJOZHCLSPW-UHFFFAOYSA-N
MW1746.28 g/mol
LogP21.46
Rot. Bonds14

About 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene

2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene (PubChem CID 161425251) has the molecular formula C72H63Cl13FN15O8 and a molecular weight of 1746.28 g/mol. Its IUPAC name is 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene
PubChem CID161425251
Molecular FormulaC72H63Cl13FN15O8
Molecular Weight1746.28 g/mol
Exact Mass1739.09
IUPAC Name2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1N.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-].CN1Cc2cnc(Cl)cc2Nc2ccccc21.CNCc1cnc(Cl)cc1Cl.O=Cc1cnc(Cl)cc1Cl.O=[N+]([O-])c1ccccc1F.OCc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2.C13H13Cl2N3.C13H12ClN3.C8H7Cl2NO2.C7H8Cl2N2.C6H5Cl2NO.C6H3Cl2NO.C6H4FNO2/c1-17(8-9-7-16-13(15)6-10(9)14)11-4-2-3-5-12(11)18(19)20;1-18(12-5-3-2-4-11(12)16)8-9-7-17-13(15)6-10(9)14;1-17-8-9-7-15-13(14)6-11(9)16-10-4-2-3-5-12(10)17;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-10-3-5-4-11-7(9)2-6(5)8;2*7-5-1-6(8)9-2-4(5)3-10;7-5-3-1-2-4-6(5)8(9)10/h2-7H,8H2,1H3;2-7H,8,16H2,1H3;2-7,16H,8H2,1H3;3-4H,2H2,1H3;2,4,10H,3H2,1H3;1-2,10H,3H2;1-3H;1-4H
InChIKeyVXGRGJOZHCLSPW-UHFFFAOYSA-N
XLogP21.46
TPSA299.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.28
LogP ≤ 521.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene with MolForge

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Related Compounds

ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
lithium;alumane;(4,6-dichloro-3-pyridinyl)methanol;[(4,6-dichloro-3-pyridinyl)methyl-methyl-λ4-sulfanylidene]cyanamide;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;oxolane
CID 160823653
dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate
CID 159396054
ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 2451192
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 2-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]benzoate
CID 506189
4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine
CID 159339744
6-chloro-4-(ethylamino)pyridine-3-carbaldehyde;[6-chloro-4-(ethylamino)-3-pyridinyl]methanol;7-chloro-1-ethyl-3-phenyl-1,6-naphthyridin-2-imine;dichloro(oxo)phosphanium;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 3,5-dioxohexanoate;ethyl 4-hydroxy-6-oxo-1H-pyridine-3-carboxylate;methane;2-phenylacetonitrile
CID 157241594

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene?
The IUPAC name of 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene (CID 161425251) is 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene.
What is the SMILES notation for 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene?
The canonical SMILES for 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene is CCOC(=O)c1cnc(Cl)cc1Cl.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1N.CN(Cc1cnc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-].CN1Cc2cnc(Cl)cc2Nc2ccccc21.CNCc1cnc(Cl)cc1Cl.O=Cc1cnc(Cl)cc1Cl.O=[N+]([O-])c1ccccc1F.OCc1cnc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene?
The InChIKey is VXGRGJOZHCLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2.C13H13Cl2N3.C13H12ClN3.C8H7Cl2NO2.C7H8Cl2N2.C6H5Cl2NO.C6H3Cl2NO.C6H4FNO2/c1-17(8-9-7-16-13(15)6-10(9)14)11-4-2-3-5-12(11)18(19)20;1-18(12-5-3-2-4-11(12)16)8-9-7-17-13(15)6-10(9)14;1-17-8-9-7-15-13(14)6-11(9)16-10-4-2-3-5-12(10)17;1-2-13-8(12)5-4-11-7(10)3-6(5)9;1-10-3-5-4-11-7(9)2-6(5)8;2*7-5-1-6(8)9-2-4(5)3-10;7-5-3-1-2-4-6(5)8(9)10/h2-7H,8H2,1H3;2-7H,8,16H2,1H3;2-7,16H,8H2,1H3;3-4H,2H2,1H3;2,4,10H,3H2,1H3;1-2,10H,3H2;1-3H;1-4H.
What are the key properties of 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene?
2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene has a molecular weight of 1746.28 g/mol, XLogP of 21.46, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5,11-dihydropyrido[3,4-c][1,5]benzodiazepine;4,6-dichloropyridine-3-carbaldehyde;(4,6-dichloro-3-pyridinyl)methanol;1-(4,6-dichloro-3-pyridinyl)-N-methylmethanamine;2-N-[(4,6-dichloro-3-pyridinyl)methyl]-2-N-methylbenzene-1,2-diamine;N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methyl-2-nitroaniline;ethyl 4,6-dichloropyridine-3-carboxylate;1-fluoro-2-nitrobenzene is sourced from PubChem (CID 161425251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).