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

C16H11ClN4O3 — CID 108852885

IUPAC(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O3/c17-14-3-1-2-4-15(14)19-10-11(9-18)16(22)20-12-5-7-13(8-6-12)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyZGLZBUMDHDQVAJ-KHPPLWFESA-N
MW342.74 g/mol
LogP3.71
Rot. Bonds5

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

(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108852885) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108852885
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O3/c17-14-3-1-2-4-15(14)19-10-11(9-18)16(22)20-12-5-7-13(8-6-12)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyZGLZBUMDHDQVAJ-KHPPLWFESA-N
XLogP3.71
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.71
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)-3-(4-amino-2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852979
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 108852885) is (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZGLZBUMDHDQVAJ-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-14-3-1-2-4-15(14)19-10-11(9-18)16(22)20-12-5-7-13(8-6-12)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-.
What are the key properties of (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 342.74 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).