(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide

C16H11Cl2N5O3 — CID 108859407

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C16H11Cl2N5O3/c17-12-3-2-11(23(25)26)6-15(12)21-8-9(7-19)16(24)22-14-4-1-10(20)5-13(14)18/h1-6,8,21H,20H2,(H,22,24)/b9-8-
InChIKeyPJBHPZPTKAHLGU-HJWRWDBZSA-N
MW392.20 g/mol
LogP3.94
Rot. Bonds5

About (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide (PubChem CID 108859407) has the molecular formula C16H11Cl2N5O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
PubChem CID108859407
Molecular FormulaC16H11Cl2N5O3
Molecular Weight392.20 g/mol
Exact Mass391.02
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C16H11Cl2N5O3/c17-12-3-2-11(23(25)26)6-15(12)21-8-9(7-19)16(24)22-14-4-1-10(20)5-13(14)18/h1-6,8,21H,20H2,(H,22,24)/b9-8-
InChIKeyPJBHPZPTKAHLGU-HJWRWDBZSA-N
XLogP3.94
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 53.94
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'}

Analyze (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852979
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide (CID 108859407) is (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide?
The InChIKey is PJBHPZPTKAHLGU-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H11Cl2N5O3/c17-12-3-2-11(23(25)26)6-15(12)21-8-9(7-19)16(24)22-14-4-1-10(20)5-13(14)18/h1-6,8,21H,20H2,(H,22,24)/b9-8-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide has a molecular weight of 392.20 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).