2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C17H13N3O4 — CID 2866105

IUPAC2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N3O4/c1-24-16-7-5-12(6-8-16)9-13(11-18)17(21)19-14-3-2-4-15(10-14)20(22)23/h2-10H,1H3,(H,19,21)
InChIKeyLQTSPHXSWQDRHM-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.15
Rot. Bonds5

About 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 2866105) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID2866105
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N3O4/c1-24-16-7-5-12(6-8-16)9-13(11-18)17(21)19-14-3-2-4-15(10-14)20(22)23/h2-10H,1H3,(H,19,21)
InChIKeyLQTSPHXSWQDRHM-UHFFFAOYSA-N
XLogP3.15
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 2866105) is 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LQTSPHXSWQDRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-16-7-5-12(6-8-16)9-13(11-18)17(21)19-14-3-2-4-15(10-14)20(22)23/h2-10H,1H3,(H,19,21).
What are the key properties of 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 323.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2866105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).