(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C17H13ClN4O3 — CID 108852916

IUPAC(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-16-4-2-1-3-12(16)10-20-11-13(9-19)17(23)21-14-5-7-15(8-6-14)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-
InChIKeyJVUGRXMZGWRJTJ-QBFSEMIESA-N
MW356.77 g/mol
LogP3.38
Rot. Bonds6

About (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108852916) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108852916
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-16-4-2-1-3-12(16)10-20-11-13(9-19)17(23)21-14-5-7-15(8-6-14)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-
InChIKeyJVUGRXMZGWRJTJ-QBFSEMIESA-N
XLogP3.38
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853130
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108828034
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-2-cyano-N-(4-nitrophenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108852920
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108853876
(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852928
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 108852916) is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JVUGRXMZGWRJTJ-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-16-4-2-1-3-12(16)10-20-11-13(9-19)17(23)21-14-5-7-15(8-6-14)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-.
What are the key properties of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).