2-butyl-1,3-benzoxazole-5-carboxylic acid

C12H13NO3 — CID 2763366

IUPAC2-butyl-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C12H13NO3/c1-2-3-4-11-13-9-7-8(12(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyDMLAEJJVBPVLOK-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.87
Rot. Bonds4

About 2-butyl-1,3-benzoxazole-5-carboxylic acid

2-butyl-1,3-benzoxazole-5-carboxylic acid (PubChem CID 2763366) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-butyl-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1,3-benzoxazole-5-carboxylic acid
PubChem CID2763366
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-butyl-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCc1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C12H13NO3/c1-2-3-4-11-13-9-7-8(12(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyDMLAEJJVBPVLOK-UHFFFAOYSA-N
XLogP2.87
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-butyl-N-[(2S)-2-hydroxybutyl]-1,3-benzoxazole-5-carboxamide
CID 42360414
(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 24794237
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-butyl-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514211
2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid
CID 167356784
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
2-butyl-N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24794271
2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42241471

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-butyl-1,3-benzoxazole-5-carboxylic acid (CID 2763366) is 2-butyl-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-butyl-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-butyl-1,3-benzoxazole-5-carboxylic acid is CCCCc1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-butyl-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is DMLAEJJVBPVLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-4-11-13-9-7-8(12(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-butyl-1,3-benzoxazole-5-carboxylic acid?
2-butyl-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 2763366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).