4-chloro-3-methyl-1,3-benzoxazol-2-one

C8H6ClNO2 — CID 13075595

IUPAC4-chloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cccc(Cl)c21
InChIInChI=1S/C8H6ClNO2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3
InChIKeySOFMTSDPRKYZAK-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.78
Rot. Bonds

About 4-chloro-3-methyl-1,3-benzoxazol-2-one

4-chloro-3-methyl-1,3-benzoxazol-2-one (PubChem CID 13075595) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 4-chloro-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-chloro-3-methyl-1,3-benzoxazol-2-one
PubChem CID13075595
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name4-chloro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cccc(Cl)c21
InChIInChI=1S/C8H6ClNO2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3
InChIKeySOFMTSDPRKYZAK-UHFFFAOYSA-N
XLogP1.78
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 4-chloro-3-methyl-1,3-benzoxazol-2-one (CID 13075595) is 4-chloro-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-chloro-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 4-chloro-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is SOFMTSDPRKYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3.
What are the key properties of 4-chloro-3-methyl-1,3-benzoxazol-2-one?
4-chloro-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 183.59 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 13075595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).