N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide

C29H28Cl3N11O9 — CID 160970881

IUPACN-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide
SMILESC=CC(=O)Nc1ncccc1N.C=CC(=O)Nc1ncccc1[N+](=O)[O-].Nc1ncccc1[N+](=O)[O-].O=C(Cl)CCCl.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C8H7N3O3.C8H9N3O.C5H3ClN2O2.C5H5N3O2.C3H4Cl2O/c1-2-7(12)10-8-6(11(13)14)4-3-5-9-8;1-2-7(12)11-8-6(9)4-3-5-10-8;2*6-5-4(8(9)10)2-1-3-7-5;4-2-1-3(5)6/h2-5H,1H2,(H,9,10,12);2-5H,1,9H2,(H,10,11,12);1-3H;1-3H,(H2,6,7);1-2H2
InChIKeySYFSITOPZRTABY-UHFFFAOYSA-N
MW780.97 g/mol
LogP5.50
Rot. Bonds9

About N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide

N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide (PubChem CID 160970881) has the molecular formula C29H28Cl3N11O9 and a molecular weight of 780.97 g/mol. Its IUPAC name is N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide
PubChem CID160970881
Molecular FormulaC29H28Cl3N11O9
Molecular Weight780.97 g/mol
Exact Mass779.11
IUPAC NameN-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide
SMILESC=CC(=O)Nc1ncccc1N.C=CC(=O)Nc1ncccc1[N+](=O)[O-].Nc1ncccc1[N+](=O)[O-].O=C(Cl)CCCl.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C8H7N3O3.C8H9N3O.C5H3ClN2O2.C5H5N3O2.C3H4Cl2O/c1-2-7(12)10-8-6(11(13)14)4-3-5-9-8;1-2-7(12)11-8-6(9)4-3-5-10-8;2*6-5-4(8(9)10)2-1-3-7-5;4-2-1-3(5)6/h2-5H,1H2,(H,9,10,12);2-5H,1,9H2,(H,10,11,12);1-3H;1-3H,(H2,6,7);1-2H2
InChIKeySYFSITOPZRTABY-UHFFFAOYSA-N
XLogP5.50
TPSA308.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-amino-3-(trifluoromethyl)-2-pyridinyl]acetamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;5-nitro-3-(trifluoromethyl)pyridin-2-amine;N-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetamide
CID 157947149
2-Chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
CID 157463029
1-(5-Amino-2-pyridinyl)pyrrolidin-2-one;2-chloro-5-nitropyridine;1-(5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 157579980
2-Chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 157673564
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 157836848
2-Chloro-5-nitropyridine;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 157881346
N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride
CID 158077022
4-(5-Amino-2-pyridinyl)morpholin-3-one;2-chloro-5-nitropyridine;4-(5-nitro-2-pyridinyl)morpholin-3-one
CID 158186031
2-chloro-4-methyl-3-nitropyridine;2-chloro-4-methyl-5-nitropyridine;2-chloro-4-methylpyridin-3-amine;4-methyl-3-nitropyridin-2-amine;4-methyl-5-nitropyridin-2-amine;4-methyl-3-nitro-1H-pyridin-2-one;4-methyl-5-nitro-1H-pyridin-2-one;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methyl-1H-pyridin-2-one
CID 158311811
aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine
CID 159011390
N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide
CID 159130378
2-Chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 159135991

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide?
The IUPAC name of N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide (CID 160970881) is N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide is C=CC(=O)Nc1ncccc1N.C=CC(=O)Nc1ncccc1[N+](=O)[O-].Nc1ncccc1[N+](=O)[O-].O=C(Cl)CCCl.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide?
The InChIKey is SYFSITOPZRTABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C8H9N3O.C5H3ClN2O2.C5H5N3O2.C3H4Cl2O/c1-2-7(12)10-8-6(11(13)14)4-3-5-9-8;1-2-7(12)11-8-6(9)4-3-5-10-8;2*6-5-4(8(9)10)2-1-3-7-5;4-2-1-3(5)6/h2-5H,1H2,(H,9,10,12);2-5H,1,9H2,(H,10,11,12);1-3H;1-3H,(H2,6,7);1-2H2.
What are the key properties of N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide?
N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide has a molecular weight of 780.97 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-pyridinyl)prop-2-enamide;2-chloro-3-nitropyridine;3-chloropropanoyl chloride;3-nitropyridin-2-amine;N-(3-nitro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 160970881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).