(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide

C17H14N4O3 — CID 108853250

IUPAC(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-
InChIKeyFKCDNXHJLMLJJW-QBFSEMIESA-N
MW322.32 g/mol
LogP3.36
Rot. Bonds5

About (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853250) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853250
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-
InChIKeyFKCDNXHJLMLJJW-QBFSEMIESA-N
XLogP3.36
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853421
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide (CID 108853250) is (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide is Cc1ccccc1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FKCDNXHJLMLJJW-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 322.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).