2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide

C18H15N3O4 — CID 3686418

IUPAC2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c1-12-6-7-16(17(8-12)21(23)24)20-18(22)14(11-19)9-13-4-3-5-15(10-13)25-2/h3-10H,1-2H3,(H,20,22)
InChIKeyDWQJZMFEUUPBAO-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.46
Rot. Bonds5

About 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide

2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide (PubChem CID 3686418) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
PubChem CID3686418
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O4/c1-12-6-7-16(17(8-12)21(23)24)20-18(22)14(11-19)9-13-4-3-5-15(10-13)25-2/h3-10H,1-2H3,(H,20,22)
InChIKeyDWQJZMFEUUPBAO-UHFFFAOYSA-N
XLogP3.46
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.46
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

(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 4983870
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enamide
CID 51428563
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 3696175
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide (CID 3686418) is 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide is COc1cccc(C=C(C#N)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The InChIKey is DWQJZMFEUUPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-12-6-7-16(17(8-12)21(23)24)20-18(22)14(11-19)9-13-4-3-5-15(10-13)25-2/h3-10H,1-2H3,(H,20,22).
What are the key properties of 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide has a molecular weight of 337.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3686418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).