5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C13H11N3O5 — CID 107427504

IUPAC5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C13H11N3O5/c1-20-10-4-7(6-14)2-3-8(10)15-12(17)11-5-9(13(18)19)16-21-11/h2-4,11H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyNASPKZYEHAYHTF-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.73
Rot. Bonds4

About 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427504) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427504
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(C#N)ccc1NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C13H11N3O5/c1-20-10-4-7(6-14)2-3-8(10)15-12(17)11-5-9(13(18)19)16-21-11/h2-4,11H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyNASPKZYEHAYHTF-UHFFFAOYSA-N
XLogP0.73
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107792647
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
N-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095913
5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427343
5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
3-amino-N-(4-cyano-2-methoxyphenyl)cyclopentane-1-carboxamide
CID 104848920
(5R)-N-(4-cyanophenyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503834
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426835
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427504) is 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is COc1cc(C#N)ccc1NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is NASPKZYEHAYHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-20-10-4-7(6-14)2-3-8(10)15-12(17)11-5-9(13(18)19)16-21-11/h2-4,11H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).