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

C12H14ClNO2 — CID 62300717

IUPAC6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(Cl)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H14ClNO2/c1-7(2)11(13)8-4-5-9-10(6-8)16-12(15)14(9)3/h4-7,11H,1-3H3
InChIKeyMTMSHLJIUHJMRH-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.07
Rot. Bonds2

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

6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62300717) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID62300717
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(Cl)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H14ClNO2/c1-7(2)11(13)8-4-5-9-10(6-8)16-12(15)14(9)3/h4-7,11H,1-3H3
InChIKeyMTMSHLJIUHJMRH-UHFFFAOYSA-N
XLogP3.07
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(1-chloro-2-methylpropyl)-3-methyl-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

6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298792
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958846
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107964753
6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 106688887
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one (CID 62300717) is 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is CC(C)C(Cl)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MTMSHLJIUHJMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7(2)11(13)8-4-5-9-10(6-8)16-12(15)14(9)3/h4-7,11H,1-3H3.
What are the key properties of 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 239.70 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).