2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid

C12H11NO3 — CID 81357730

IUPAC2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC1CC1c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C12H11NO3/c1-6-4-8(6)11-13-9-5-7(12(14)15)2-3-10(9)16-11/h2-3,5-6,8H,4H2,1H3,(H,14,15)
InChIKeyNEYSVURLMIBWBS-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.65
Rot. Bonds2

About 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid

2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81357730) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81357730
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC1CC1c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C12H11NO3/c1-6-4-8(6)11-13-9-5-7(12(14)15)2-3-10(9)16-11/h2-3,5-6,8H,4H2,1H3,(H,14,15)
InChIKeyNEYSVURLMIBWBS-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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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358583
2-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357946
2-cyclohexyl-1,3-benzoxazole-5-carboxylic acid
CID 28752317
2-piperidin-2-yl-1,3-benzoxazole-5-carboxylic acid
CID 82384588
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82284648
2-[(1R,2S)-2-methylcyclopropyl]-1,3-oxazole-4-carboxylic acid
CID 94379394
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
CID 81357944

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid (CID 81357730) is 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid is CC1CC1c1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is NEYSVURLMIBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-6-4-8(6)11-13-9-5-7(12(14)15)2-3-10(9)16-11/h2-3,5-6,8H,4H2,1H3,(H,14,15).
What are the key properties of 2-(2-methylcyclopropyl)-1,3-benzoxazole-5-carboxylic acid?
2-(2-methylcyclopropyl)-1,3-benzoxazole-5-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-5-carboxylic acid is sourced from PubChem (CID 81357730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).