2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid

C12H8ClNO5 — CID 123942872

IUPAC2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1cc(Cl)c2oc(=O)[nH]c2c1
InChIInChI=1S/C12H8ClNO5/c13-7-1-4(2-8-10(7)19-12(18)14-8)9(15)5-3-6(5)11(16)17/h1-2,5-6H,3H2,(H,14,18)(H,16,17)
InChIKeyJWKUQXKYFLTVHM-UHFFFAOYSA-N
MW281.65 g/mol
LogP1.68
Rot. Bonds3

About 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid

2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 123942872) has the molecular formula C12H8ClNO5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID123942872
Molecular FormulaC12H8ClNO5
Molecular Weight281.65 g/mol
Exact Mass281.01
IUPAC Name2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1cc(Cl)c2oc(=O)[nH]c2c1
InChIInChI=1S/C12H8ClNO5/c13-7-1-4(2-8-10(7)19-12(18)14-8)9(15)5-3-6(5)11(16)17/h1-2,5-6H,3H2,(H,14,18)(H,16,17)
InChIKeyJWKUQXKYFLTVHM-UHFFFAOYSA-N
XLogP1.68
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid (CID 123942872) is 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)c1cc(Cl)c2oc(=O)[nH]c2c1.
What is the InChIKey of 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is JWKUQXKYFLTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5/c13-7-1-4(2-8-10(7)19-12(18)14-8)9(15)5-3-6(5)11(16)17/h1-2,5-6H,3H2,(H,14,18)(H,16,17).
What are the key properties of 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid?
2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 281.65 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123942872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).