2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid

C15H17NO3 — CID 106829419

IUPAC2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCC1(c2nc3c(C(=O)O)cccc3o2)CCCCC1
InChIInChI=1S/C15H17NO3/c1-15(8-3-2-4-9-15)14-16-12-10(13(17)18)6-5-7-11(12)19-14/h5-7H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyFUBGZCRGVSUFNP-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.75
Rot. Bonds2

About 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid

2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 106829419) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID106829419
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCC1(c2nc3c(C(=O)O)cccc3o2)CCCCC1
InChIInChI=1S/C15H17NO3/c1-15(8-3-2-4-9-15)14-16-12-10(13(17)18)6-5-7-11(12)19-14/h5-7H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyFUBGZCRGVSUFNP-UHFFFAOYSA-N
XLogP3.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid (CID 106829419) is 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid is CC1(c2nc3c(C(=O)O)cccc3o2)CCCCC1.
What is the InChIKey of 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is FUBGZCRGVSUFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(8-3-2-4-9-15)14-16-12-10(13(17)18)6-5-7-11(12)19-14/h5-7H,2-4,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid?
2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 106829419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).