(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C17H15ClN2O3 — CID 26731738

IUPAC(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3/b10-7+
InChIKeyVLBQABFQAWEADE-JXMROGBWSA-N
MW330.77 g/mol
LogP3.92
Rot. Bonds5

About (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26731738) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26731738
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3/b10-7+
InChIKeyVLBQABFQAWEADE-JXMROGBWSA-N
XLogP3.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 26731738) is (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is CN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VLBQABFQAWEADE-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3/b10-7+.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 330.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26731738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).