(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C16H12ClN5O3 — CID 108852979

IUPAC(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3/c17-14-7-11(19)1-6-15(14)20-9-10(8-18)16(23)21-12-2-4-13(5-3-12)22(24)25/h1-7,9,20H,19H2,(H,21,23)/b10-9-
InChIKeyJPWMIAZEURKUOM-KTKRTIGZSA-N
MW357.76 g/mol
LogP3.29
Rot. Bonds5

About (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108852979) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108852979
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3/c17-14-7-11(19)1-6-15(14)20-9-10(8-18)16(23)21-12-2-4-13(5-3-12)22(24)25/h1-7,9,20H,19H2,(H,21,23)/b10-9-
InChIKeyJPWMIAZEURKUOM-KTKRTIGZSA-N
XLogP3.29
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853029
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 108852979) is (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(N)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JPWMIAZEURKUOM-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-14-7-11(19)1-6-15(14)20-9-10(8-18)16(23)21-12-2-4-13(5-3-12)22(24)25/h1-7,9,20H,19H2,(H,21,23)/b10-9-.
What are the key properties of (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 357.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).