(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide

C17H16N2O3 — CID 806196

IUPAC(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H16N2O3/c1-12-4-3-5-16(13(12)2)18-17(20)11-8-14-6-9-15(10-7-14)19(21)22/h3-11H,1-2H3,(H,18,20)/b11-8+
InChIKeyRERGYQSRIINRFC-DHZHZOJOSA-N
MW296.33 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 806196) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID806196
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H16N2O3/c1-12-4-3-5-16(13(12)2)18-17(20)11-8-14-6-9-15(10-7-14)19(21)22/h3-11H,1-2H3,(H,18,20)/b11-8+
InChIKeyRERGYQSRIINRFC-DHZHZOJOSA-N
XLogP3.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 806196) is (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide is Cc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RERGYQSRIINRFC-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-4-3-5-16(13(12)2)18-17(20)11-8-14-6-9-15(10-7-14)19(21)22/h3-11H,1-2H3,(H,18,20)/b11-8+.
What are the key properties of (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 806196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).