(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide

C17H13N3O4 — CID 19169774

IUPAC(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c1-24-14-7-8-15(16(10-14)20(22)23)19-17(21)13(11-18)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)/b13-9+
InChIKeySORRAODZXXRQCE-UKTHLTGXSA-N
MW323.31 g/mol
LogP3.15
Rot. Bonds5

About (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide

(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide (PubChem CID 19169774) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
PubChem CID19169774
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c1-24-14-7-8-15(16(10-14)20(22)23)19-17(21)13(11-18)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)/b13-9+
InChIKeySORRAODZXXRQCE-UKTHLTGXSA-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

2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3686418
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 3696175
[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3696177
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide (CID 19169774) is (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide?
The InChIKey is SORRAODZXXRQCE-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-14-7-8-15(16(10-14)20(22)23)19-17(21)13(11-18)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)/b13-9+.
What are the key properties of (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-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 (E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 19169774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).