2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

C13H17NO2 — CID 117007549

IUPAC2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)C(C)(C)Oc2ccccc21
InChIInChI=1S/C13H17NO2/c1-9(2)14-10-7-5-6-8-11(10)16-13(3,4)12(14)15/h5-9H,1-4H3
InChIKeyDOTXYGKFQVAYJI-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.60
Rot. Bonds1

About 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 117007549) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID117007549
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)C(C)(C)Oc2ccccc21
InChIInChI=1S/C13H17NO2/c1-9(2)14-10-7-5-6-8-11(10)16-13(3,4)12(14)15/h5-9H,1-4H3
InChIKeyDOTXYGKFQVAYJI-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 70837441
6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339764
4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 141180829
3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one
CID 171748299
4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
CID 86704555
3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
CID 158203671
2,2-difluoro-4-methyl-1,4-benzoxazin-3-one
CID 83853065
3-methyl-1-propan-2-yl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102133533
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
N-[4-[[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 59231308
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 117007549) is 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)C(C)(C)Oc2ccccc21.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is DOTXYGKFQVAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)14-10-7-5-6-8-11(10)16-13(3,4)12(14)15/h5-9H,1-4H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117007549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).