2-cyano-1,3-benzoxazole-7-carboxylic acid

C9H4N2O3 — CID 131011125

IUPAC2-cyano-1,3-benzoxazole-7-carboxylic acid
SMILESN#Cc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C9H4N2O3/c10-4-7-11-6-3-1-2-5(9(12)13)8(6)14-7/h1-3H,(H,12,13)
InChIKeyCDZLOOQGDQWOHV-UHFFFAOYSA-N
MW188.14 g/mol
LogP1.40
Rot. Bonds1

About 2-cyano-1,3-benzoxazole-7-carboxylic acid

2-cyano-1,3-benzoxazole-7-carboxylic acid (PubChem CID 131011125) has the molecular formula C9H4N2O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2-cyano-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-cyano-1,3-benzoxazole-7-carboxylic acid
PubChem CID131011125
Molecular FormulaC9H4N2O3
Molecular Weight188.14 g/mol
Exact Mass188.02
IUPAC Name2-cyano-1,3-benzoxazole-7-carboxylic acid
SMILESN#Cc1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C9H4N2O3/c10-4-7-11-6-3-1-2-5(9(12)13)8(6)14-7/h1-3H,(H,12,13)
InChIKeyCDZLOOQGDQWOHV-UHFFFAOYSA-N
XLogP1.40
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-iodo-1,3-benzoxazole-2-carbonitrile
CID 130938767
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81479408
2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetic acid
CID 117293084
2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
CID 113382261
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
CID 107526450

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-cyano-1,3-benzoxazole-7-carboxylic acid (CID 131011125) is 2-cyano-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-cyano-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-cyano-1,3-benzoxazole-7-carboxylic acid is N#Cc1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-cyano-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is CDZLOOQGDQWOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O3/c10-4-7-11-6-3-1-2-5(9(12)13)8(6)14-7/h1-3H,(H,12,13).
What are the key properties of 2-cyano-1,3-benzoxazole-7-carboxylic acid?
2-cyano-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 188.14 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 131011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).