(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide

C18H15N3O4 — CID 6265911

IUPAC(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O4/c1-25-17-8-7-14(10-16(17)21(23)24)9-15(11-19)18(22)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,22)/b15-9-
InChIKeyQORLLXVJTXYKDF-DHDCSXOGSA-N
MW337.34 g/mol
LogP2.83
Rot. Bonds6

About (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide (PubChem CID 6265911) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
PubChem CID6265911
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O4/c1-25-17-8-7-14(10-16(17)21(23)24)9-15(11-19)18(22)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,22)/b15-9-
InChIKeyQORLLXVJTXYKDF-DHDCSXOGSA-N
XLogP2.83
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.83
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

(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(Z)-2-cyano-N-cyclopentyl-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 124546228
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide (CID 6265911) is (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide?
The InChIKey is QORLLXVJTXYKDF-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-17-8-7-14(10-16(17)21(23)24)9-15(11-19)18(22)20-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,22)/b15-9-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide has a molecular weight of 337.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6265911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).