(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C16H13ClN2O3 — CID 2418253

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-14-7-3-1-6-13(14)11-18-16(20)10-9-12-5-2-4-8-15(12)19(21)22/h1-10H,11H2,(H,18,20)/b10-9+
InChIKeyHADFVSJIYXJLNP-MDZDMXLPSA-N
MW316.74 g/mol
LogP3.58
Rot. Bonds5

About (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 2418253) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID2418253
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-14-7-3-1-6-13(14)11-18-16(20)10-9-12-5-2-4-8-15(12)19(21)22/h1-10H,11H2,(H,18,20)/b10-9+
InChIKeyHADFVSJIYXJLNP-MDZDMXLPSA-N
XLogP3.58
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.58
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-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 2418253) is (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is HADFVSJIYXJLNP-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-14-7-3-1-6-13(14)11-18-16(20)10-9-12-5-2-4-8-15(12)19(21)22/h1-10H,11H2,(H,18,20)/b10-9+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 316.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2418253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).