2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide

C18H15N3O3 — CID 78649930

IUPAC2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)C(C#N)=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c1-12-6-5-7-13(2)17(12)20-18(22)15(11-19)10-14-8-3-4-9-16(14)21(23)24/h3-10H,1-2H3,(H,20,22)
InChIKeyHUWTWGDTPMQZKP-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.76
Rot. Bonds4

About 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide

2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 78649930) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID78649930
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)C(C#N)=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3/c1-12-6-5-7-13(2)17(12)20-18(22)15(11-19)10-14-8-3-4-9-16(14)21(23)24/h3-10H,1-2H3,(H,20,22)
InChIKeyHUWTWGDTPMQZKP-UHFFFAOYSA-N
XLogP3.76
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206737
(E)-3-(2-chlorophenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967386
2-cyano-N-(2,6-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dienamide
CID 4022232
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 124925153
2-cyano-N-(furan-2-ylmethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4963256
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide (CID 78649930) is 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide is Cc1cccc(C)c1NC(=O)C(C#N)=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is HUWTWGDTPMQZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-6-5-7-13(2)17(12)20-18(22)15(11-19)10-14-8-3-4-9-16(14)21(23)24/h3-10H,1-2H3,(H,20,22).
What are the key properties of 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide?
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78649930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).