(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide

C16H12ClN5O3 — CID 108852467

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C16H12ClN5O3/c1-10-2-5-15(19-8-10)20-9-11(7-18)16(23)21-12-3-4-13(17)14(6-12)22(24)25/h2-6,8-9H,1H3,(H,19,20)(H,21,23)/b11-9-
InChIKeyVGERIDDUMJEIPU-LUAWRHEFSA-N
MW357.76 g/mol
LogP3.41
Rot. Bonds5

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide (PubChem CID 108852467) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
PubChem CID108852467
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C16H12ClN5O3/c1-10-2-5-15(19-8-10)20-9-11(7-18)16(23)21-12-3-4-13(17)14(6-12)22(24)25/h2-6,8-9H,1H3,(H,19,20)(H,21,23)/b11-9-
InChIKeyVGERIDDUMJEIPU-LUAWRHEFSA-N
XLogP3.41
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860625
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108852367
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide (CID 108852467) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
The InChIKey is VGERIDDUMJEIPU-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-2-5-15(19-8-10)20-9-11(7-18)16(23)21-12-3-4-13(17)14(6-12)22(24)25/h2-6,8-9H,1H3,(H,19,20)(H,21,23)/b11-9-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide has a molecular weight of 357.76 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide is sourced from PubChem (CID 108852467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).