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

C17H13ClN4O3 — CID 108852267

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-21(14-5-3-2-4-6-14)11-12(10-19)17(23)20-13-7-8-15(18)16(9-13)22(24)25/h2-9,11H,1H3,(H,20,23)/b12-11-
InChIKeyJSESJLDFDLTLEV-QXMHVHEDSA-N
MW356.77 g/mol
LogP3.73
Rot. Bonds5

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

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide (PubChem CID 108852267) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
PubChem CID108852267
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-21(14-5-3-2-4-6-14)11-12(10-19)17(23)20-13-7-8-15(18)16(9-13)22(24)25/h2-9,11H,1H3,(H,20,23)/b12-11-
InChIKeyJSESJLDFDLTLEV-QXMHVHEDSA-N
XLogP3.73
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852238
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108852413
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(Z)-2-cyano-3-(N-methylanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841875
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
N-(4-chloro-3-nitrophenyl)-N'-(2-cyanophenyl)oxamide
CID 108501526
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide (CID 108852267) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide is CN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
The InChIKey is JSESJLDFDLTLEV-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-21(14-5-3-2-4-6-14)11-12(10-19)17(23)20-13-7-8-15(18)16(9-13)22(24)25/h2-9,11H,1H3,(H,20,23)/b12-11-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide is sourced from PubChem (CID 108852267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).