5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one

C12H12ClNO3 — CID 122662962

IUPAC5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one
SMILESCC(=O)CCn1c(=O)oc2cc(C)c(Cl)cc21
InChIInChI=1S/C12H12ClNO3/c1-7-5-11-10(6-9(7)13)14(12(16)17-11)4-3-8(2)15/h5-6H,3-4H2,1-2H3
InChIKeyQKOZVGGKHSBBQC-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.54
Rot. Bonds3

About 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one

5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one (PubChem CID 122662962) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one
PubChem CID122662962
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one
SMILESCC(=O)CCn1c(=O)oc2cc(C)c(Cl)cc21
InChIInChI=1S/C12H12ClNO3/c1-7-5-11-10(6-9(7)13)14(12(16)17-11)4-3-8(2)15/h5-6H,3-4H2,1-2H3
InChIKeyQKOZVGGKHSBBQC-UHFFFAOYSA-N
XLogP2.54
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 118174712
3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174659
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174635
3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 131968354
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379074
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-methyl-1,3-oxazol-2-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 118174758
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one (CID 122662962) is 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one is CC(=O)CCn1c(=O)oc2cc(C)c(Cl)cc21.
What is the InChIKey of 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one?
The InChIKey is QKOZVGGKHSBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7-5-11-10(6-9(7)13)14(12(16)17-11)4-3-8(2)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one?
5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one has a molecular weight of 253.68 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 122662962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).