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

C17H13N3O3 — CID 681769

IUPAC(E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O3/c18-11-15(10-13-6-8-16(9-7-13)20(22)23)17(21)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,21)/b15-10+
InChIKeyGBMZRAHROINDEX-XNTDXEJSSA-N
MW307.31 g/mol
LogP2.82
Rot. Bonds5

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

(E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 681769) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide
PubChem CID681769
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O3/c18-11-15(10-13-6-8-16(9-7-13)20(22)23)17(21)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,21)/b15-10+
InChIKeyGBMZRAHROINDEX-XNTDXEJSSA-N
XLogP2.82
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide (CID 681769) is (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GBMZRAHROINDEX-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-11-15(10-13-6-8-16(9-7-13)20(22)23)17(21)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,21)/b15-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 307.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 681769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).