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

C10H11NO2 — CID 30629

IUPAC4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccccc21
InChIInChI=1S/C10H11NO2/c1-10(2)7-5-3-4-6-8(7)11-9(12)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyDXRDETPOBPURRD-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.48
Rot. Bonds

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

4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 30629) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID30629
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccccc21
InChIInChI=1S/C10H11NO2/c1-10(2)7-5-3-4-6-8(7)11-9(12)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyDXRDETPOBPURRD-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 30629) is 4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccccc21.
What is the InChIKey of 4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is DXRDETPOBPURRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(2)7-5-3-4-6-8(7)11-9(12)13-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 4,4-dimethyl-1H-3,1-benzoxazin-2-one?
4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 177.20 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 30629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).