(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C16H14N2O3 — CID 692324

IUPAC(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O3/c1-12-4-2-6-14(10-12)17-16(19)9-8-13-5-3-7-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b9-8+
InChIKeyUKJUIBKZHZGMPN-CMDGGOBGSA-N
MW282.30 g/mol
LogP3.56
Rot. Bonds4

About (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 692324) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID692324
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O3/c1-12-4-2-6-14(10-12)17-16(19)9-8-13-5-3-7-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b9-8+
InChIKeyUKJUIBKZHZGMPN-CMDGGOBGSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 692324) is (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UKJUIBKZHZGMPN-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12-4-2-6-14(10-12)17-16(19)9-8-13-5-3-7-15(11-13)18(20)21/h2-11H,1H3,(H,17,19)/b9-8+.
What are the key properties of (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 282.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 692324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).