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

C16H12Cl2N2O3 — CID 24639576

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-13-4-2-1-3-12(13)10-19-16(21)8-6-11-5-7-14(18)15(9-11)20(22)23/h1-9H,10H2,(H,19,21)/b8-6+
InChIKeyUJSQARKMRBWNIX-SOFGYWHQSA-N
MW351.19 g/mol
LogP4.23
Rot. Bonds5

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

(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide (PubChem CID 24639576) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
PubChem CID24639576
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIInChI=1S/C16H12Cl2N2O3/c17-13-4-2-1-3-12(13)10-19-16(21)8-6-11-5-7-14(18)15(9-11)20(22)23/h1-9H,10H2,(H,19,21)/b8-6+
InChIKeyUJSQARKMRBWNIX-SOFGYWHQSA-N
XLogP4.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.23
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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Related Compounds

N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509492
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide (CID 24639576) is (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide?
The InChIKey is UJSQARKMRBWNIX-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-13-4-2-1-3-12(13)10-19-16(21)8-6-11-5-7-14(18)15(9-11)20(22)23/h1-9H,10H2,(H,19,21)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 351.19 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 24639576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).