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

C18H15N3O3 — CID 124656977

IUPAC(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c1-13-7-8-15(10-17(13)21(23)24)9-16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10H,12H2,1H3,(H,20,22)/b16-9-
InChIKeyZPCNXGLFNACHQI-SXGWCWSVSA-N
MW321.34 g/mol
LogP3.13
Rot. Bonds5

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

(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 124656977) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID124656977
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c1-13-7-8-15(10-17(13)21(23)24)9-16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10H,12H2,1H3,(H,20,22)/b16-9-
InChIKeyZPCNXGLFNACHQI-SXGWCWSVSA-N
XLogP3.13
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.13
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)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 78900484
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide (CID 124656977) is (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide is Cc1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is ZPCNXGLFNACHQI-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-13-7-8-15(10-17(13)21(23)24)9-16(11-19)18(22)20-12-14-5-3-2-4-6-14/h2-10H,12H2,1H3,(H,20,22)/b16-9-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 124656977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).