2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid

C12H11NO3 — CID 81346356

IUPAC2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCC1CC1c1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C12H11NO3/c1-6-5-8(6)11-13-9-4-2-3-7(12(14)15)10(9)16-11/h2-4,6,8H,5H2,1H3,(H,14,15)
InChIKeyIVAMFCKTOWDQSK-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.65
Rot. Bonds2

About 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid

2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81346356) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID81346356
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCC1CC1c1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C12H11NO3/c1-6-5-8(6)11-13-9-4-2-3-7(12(14)15)10(9)16-11/h2-4,6,8H,5H2,1H3,(H,14,15)
InChIKeyIVAMFCKTOWDQSK-UHFFFAOYSA-N
XLogP2.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid (CID 81346356) is 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid is CC1CC1c1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is IVAMFCKTOWDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-6-5-8(6)11-13-9-4-2-3-7(12(14)15)10(9)16-11/h2-4,6,8H,5H2,1H3,(H,14,15).
What are the key properties of 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid?
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81346356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).