(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide

C18H16N4O3 — CID 108853155

IUPAC(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3/c1-12-4-3-5-13(2)17(12)20-11-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b14-11-
InChIKeyXYHLHRDTQTUDAT-KAMYIIQDSA-N
MW336.35 g/mol
LogP3.67
Rot. Bonds5

About (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108853155) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108853155
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O3/c1-12-4-3-5-13(2)17(12)20-11-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b14-11-
InChIKeyXYHLHRDTQTUDAT-KAMYIIQDSA-N
XLogP3.67
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.67
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-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853029
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852928
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
N'-(2-ethyl-6-methylphenyl)-N-(4-nitrophenyl)oxamide
CID 108512016

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide (CID 108853155) is (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide is Cc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XYHLHRDTQTUDAT-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-4-3-5-13(2)17(12)20-11-14(10-19)18(23)21-15-6-8-16(9-7-15)22(24)25/h3-9,11,20H,1-2H3,(H,21,23)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).