5,8-dimethyl-4H-1,4-benzoxazin-3-one

C10H11NO2 — CID 58999178

IUPAC5,8-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c2c1NC(=O)CO2
InChIInChI=1S/C10H11NO2/c1-6-3-4-7(2)10-9(6)11-8(12)5-13-10/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyDTSGQBYRCMLAPJ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.63
Rot. Bonds

About 5,8-dimethyl-4H-1,4-benzoxazin-3-one

5,8-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 58999178) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 5,8-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5,8-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID58999178
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name5,8-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c2c1NC(=O)CO2
InChIInChI=1S/C10H11NO2/c1-6-3-4-7(2)10-9(6)11-8(12)5-13-10/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyDTSGQBYRCMLAPJ-UHFFFAOYSA-N
XLogP1.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5,8-dimethyl-4H-1,4-benzoxazin-3-one (CID 58999178) is 5,8-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5,8-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5,8-dimethyl-4H-1,4-benzoxazin-3-one is Cc1ccc(C)c2c1NC(=O)CO2.
What is the InChIKey of 5,8-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DTSGQBYRCMLAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-3-4-7(2)10-9(6)11-8(12)5-13-10/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 5,8-dimethyl-4H-1,4-benzoxazin-3-one?
5,8-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 177.20 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58999178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).