2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

C14H19NO2 — CID 70837441

IUPAC2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C14H19NO2/c1-9(2)15-11-8-10(3)6-7-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3
InChIKeyWFIOPENGNGRZJK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.91
Rot. Bonds1

About 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 70837441) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID70837441
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C(C)C)C(=O)C(C)(C)O2
InChIInChI=1S/C14H19NO2/c1-9(2)15-11-8-10(3)6-7-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3
InChIKeyWFIOPENGNGRZJK-UHFFFAOYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339764
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
4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
CID 86704555
2,4,4,8-tetramethyl-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-1-one
CID 121300786
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
6-methyl-1-propan-2-ylindole-2,3-dione
CID 83753507
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 28816020
6-(1-amino-2-methylpropyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 82028744
N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 163726716

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 70837441) is 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(C(C)C)C(=O)C(C)(C)O2.
What is the InChIKey of 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is WFIOPENGNGRZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9(2)15-11-8-10(3)6-7-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3.
What are the key properties of 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?
2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 233.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 70837441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).