6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one

C11H12ClNO2 — CID 42625604

IUPAC6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(C)c2c(c(C)c1Cl)NC(=O)CO2
InChIInChI=1S/C11H12ClNO2/c1-5-6(2)11-10(7(3)9(5)12)13-8(14)4-15-11/h4H2,1-3H3,(H,13,14)
InChIKeyQNBLBMHGBQGJOT-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.60
Rot. Bonds

About 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one

6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 42625604) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID42625604
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(C)c2c(c(C)c1Cl)NC(=O)CO2
InChIInChI=1S/C11H12ClNO2/c1-5-6(2)11-10(7(3)9(5)12)13-8(14)4-15-11/h4H2,1-3H3,(H,13,14)
InChIKeyQNBLBMHGBQGJOT-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one (CID 42625604) is 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one is Cc1c(C)c2c(c(C)c1Cl)NC(=O)CO2.
What is the InChIKey of 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QNBLBMHGBQGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-5-6(2)11-10(7(3)9(5)12)13-8(14)4-15-11/h4H2,1-3H3,(H,13,14).
What are the key properties of 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 225.67 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7,8-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42625604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).