6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one

C13H17NO2 — CID 59743795

IUPAC6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H17NO2/c1-13(2,3)7-9-4-5-11-10(6-9)14-12(15)8-16-11/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyDZCMGEDQWJKKQO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.61
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one

6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 59743795) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
PubChem CID59743795
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H17NO2/c1-13(2,3)7-9-4-5-11-10(6-9)14-12(15)8-16-11/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyDZCMGEDQWJKKQO-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one (CID 59743795) is 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one is CC(C)(C)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is DZCMGEDQWJKKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)7-9-4-5-11-10(6-9)14-12(15)8-16-11/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one?
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59743795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).