4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one

C11H10ClNO2 — CID 83868132

IUPAC4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc2cccc(Cl)c2o1
InChIInChI=1S/C11H10ClNO2/c1-7(14)5-6-10-13-9-4-2-3-8(12)11(9)15-10/h2-4H,5-6H2,1H3
InChIKeyONXLDBWMMMHYFK-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.00
Rot. Bonds3

About 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one

4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one (PubChem CID 83868132) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
PubChem CID83868132
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc2cccc(Cl)c2o1
InChIInChI=1S/C11H10ClNO2/c1-7(14)5-6-10-13-9-4-2-3-8(12)11(9)15-10/h2-4H,5-6H2,1H3
InChIKeyONXLDBWMMMHYFK-UHFFFAOYSA-N
XLogP3.00
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one?
The IUPAC name of 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one (CID 83868132) is 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one?
The canonical SMILES for 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one is CC(=O)CCc1nc2cccc(Cl)c2o1.
What is the InChIKey of 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one?
The InChIKey is ONXLDBWMMMHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7(14)5-6-10-13-9-4-2-3-8(12)11(9)15-10/h2-4H,5-6H2,1H3.
What are the key properties of 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one?
4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one has a molecular weight of 223.66 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one is sourced from PubChem (CID 83868132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).