2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide

C18H15N3O5 — CID 51119454

IUPAC2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-11-5-3-8-14(16(11)21(24)25)17(22)15(10-19)18(23)20-12-6-4-7-13(9-12)26-2/h3-9,15H,1-2H3,(H,20,23)
InChIKeyQEJVVSKKBQHTRA-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.87
Rot. Bonds6

About 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide

2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide (PubChem CID 51119454) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
PubChem CID51119454
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)C(C#N)C(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-11-5-3-8-14(16(11)21(24)25)17(22)15(10-19)18(23)20-12-6-4-7-13(9-12)26-2/h3-9,15H,1-2H3,(H,20,23)
InChIKeyQEJVVSKKBQHTRA-UHFFFAOYSA-N
XLogP2.87
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-cyano-N-(3-methoxyphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanamide
CID 87011880
2-cyano-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011914
(2R)-2-cyano-3-[(1R)-cyclohex-3-en-1-yl]-N-(3-methoxyphenyl)-3-oxopropanamide
CID 98449969
2-(2,6-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 4958482
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide (CID 51119454) is 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide is COc1cccc(NC(=O)C(C#N)C(=O)c2cccc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide?
The InChIKey is QEJVVSKKBQHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-5-3-8-14(16(11)21(24)25)17(22)15(10-19)18(23)20-12-6-4-7-13(9-12)26-2/h3-9,15H,1-2H3,(H,20,23).
What are the key properties of 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide?
2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide has a molecular weight of 353.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 51119454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).