2,2-dimethyl-3H-1,3-benzoxazin-4-one

C10H11NO2 — CID 717428

IUPAC2,2-dimethyl-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2ccccc2O1
InChIInChI=1S/C10H11NO2/c1-10(2)11-9(12)7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyRXDGEARQCVVVIF-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.54
Rot. Bonds

About 2,2-dimethyl-3H-1,3-benzoxazin-4-one

2,2-dimethyl-3H-1,3-benzoxazin-4-one (PubChem CID 717428) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2,2-dimethyl-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3H-1,3-benzoxazin-4-one
PubChem CID717428
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2,2-dimethyl-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2ccccc2O1
InChIInChI=1S/C10H11NO2/c1-10(2)11-9(12)7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyRXDGEARQCVVVIF-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3H-1,3-benzoxazin-4-one?
The IUPAC name of 2,2-dimethyl-3H-1,3-benzoxazin-4-one (CID 717428) is 2,2-dimethyl-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2,2-dimethyl-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 2,2-dimethyl-3H-1,3-benzoxazin-4-one is CC1(C)NC(=O)c2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-3H-1,3-benzoxazin-4-one?
The InChIKey is RXDGEARQCVVVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(2)11-9(12)7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3H-1,3-benzoxazin-4-one?
2,2-dimethyl-3H-1,3-benzoxazin-4-one has a molecular weight of 177.20 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 717428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).