3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide

C17H11N3O3 — CID 54099105

IUPAC3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1noc2ccccc12
InChIInChI=1S/C17H11N3O3/c18-10-13(17(22)19-11-6-2-1-3-7-11)16(21)15-12-8-4-5-9-14(12)23-20-15/h1-9,13H,(H,19,22)
InChIKeyMZGYQBCEAZAXSE-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.79
Rot. Bonds4

About 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide

3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide (PubChem CID 54099105) has the molecular formula C17H11N3O3 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
PubChem CID54099105
Molecular FormulaC17H11N3O3
Molecular Weight305.29 g/mol
Exact Mass305.08
IUPAC Name3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1noc2ccccc12
InChIInChI=1S/C17H11N3O3/c18-10-13(17(22)19-11-6-2-1-3-7-11)16(21)15-12-8-4-5-9-14(12)23-20-15/h1-9,13H,(H,19,22)
InChIKeyMZGYQBCEAZAXSE-UHFFFAOYSA-N
XLogP2.79
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
N-methyl-1,2-benzoxazole-3-carboxamide
CID 10419698
2-cyano-3-(5-methoxy-1-methylindazol-3-yl)-3-oxo-N-phenylpropanamide
CID 54350555
3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
CID 75400930
(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
CID 98271032
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
2-amino-2-cyano-N-phenylacetamide
CID 53416420
(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
CID 135604901

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide (CID 54099105) is 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide is N#CC(C(=O)Nc1ccccc1)C(=O)c1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
The InChIKey is MZGYQBCEAZAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3/c18-10-13(17(22)19-11-6-2-1-3-7-11)16(21)15-12-8-4-5-9-14(12)23-20-15/h1-9,13H,(H,19,22).
What are the key properties of 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide?
3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide has a molecular weight of 305.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-2-cyano-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 54099105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).