(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide

C16H12ClN3O3 — CID 19165148

IUPAC(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O3/c17-14-8-6-13(10-15(14)20(22)23)11-18-19-16(21)9-7-12-4-2-1-3-5-12/h1-11H,(H,19,21)/b9-7+,18-11?
InChIKeyZKJDVNOKLYMVII-CPKYQFOLSA-N
MW329.74 g/mol
LogP3.41
Rot. Bonds5

About (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide

(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide (PubChem CID 19165148) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
PubChem CID19165148
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O3/c17-14-8-6-13(10-15(14)20(22)23)11-18-19-16(21)9-7-12-4-2-1-3-5-12/h1-11H,(H,19,21)/b9-7+,18-11?
InChIKeyZKJDVNOKLYMVII-CPKYQFOLSA-N
XLogP3.41
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-iodobenzamide
CID 1123704
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 6878496
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 764254

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide (CID 19165148) is (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
The InChIKey is ZKJDVNOKLYMVII-CPKYQFOLSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-14-8-6-13(10-15(14)20(22)23)11-18-19-16(21)9-7-12-4-2-1-3-5-12/h1-11H,(H,19,21)/b9-7+,18-11?.
What are the key properties of (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide?
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide has a molecular weight of 329.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide is sourced from PubChem (CID 19165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).