(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide

C17H13N3O3 — CID 1271874

IUPAC(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N3O3/c1-12-5-7-13(8-6-12)9-14(11-18)17(21)19-15-3-2-4-16(10-15)20(22)23/h2-10H,1H3,(H,19,21)/b14-9+
InChIKeyRTRNDQRKRSUBFV-NTEUORMPSA-N
MW307.31 g/mol
LogP3.45
Rot. Bonds4

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

(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 1271874) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID1271874
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N3O3/c1-12-5-7-13(8-6-12)9-14(11-18)17(21)19-15-3-2-4-16(10-15)20(22)23/h2-10H,1H3,(H,19,21)/b14-9+
InChIKeyRTRNDQRKRSUBFV-NTEUORMPSA-N
XLogP3.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 1271874) is (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RTRNDQRKRSUBFV-NTEUORMPSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-12-5-7-13(8-6-12)9-14(11-18)17(21)19-15-3-2-4-16(10-15)20(22)23/h2-10H,1H3,(H,19,21)/b14-9+.
What are the key properties of (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 307.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1271874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).