2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid

C15H16ClNO3 — CID 114392611

IUPAC2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(Cl)cc2nc(C3CC(C)CC3C(=O)O)oc12
InChIInChI=1S/C15H16ClNO3/c1-7-3-10(11(4-7)15(18)19)14-17-12-6-9(16)5-8(2)13(12)20-14/h5-7,10-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyQXFQYGNABGYXLT-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.00
Rot. Bonds2

About 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid

2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114392611) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114392611
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(Cl)cc2nc(C3CC(C)CC3C(=O)O)oc12
InChIInChI=1S/C15H16ClNO3/c1-7-3-10(11(4-7)15(18)19)14-17-12-6-9(16)5-8(2)13(12)20-14/h5-7,10-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyQXFQYGNABGYXLT-UHFFFAOYSA-N
XLogP4.00
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid (CID 114392611) is 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid is Cc1cc(Cl)cc2nc(C3CC(C)CC3C(=O)O)oc12.
What is the InChIKey of 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is QXFQYGNABGYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-7-3-10(11(4-7)15(18)19)14-17-12-6-9(16)5-8(2)13(12)20-14/h5-7,10-11H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid?
2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).