2,4,5-trimethyl-1,4-benzoxazin-3-one

C11H13NO2 — CID 83753043

IUPAC2,4,5-trimethyl-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C)C(=O)C(C)O2
InChIInChI=1S/C11H13NO2/c1-7-5-4-6-9-10(7)12(3)11(13)8(2)14-9/h4-6,8H,1-3H3
InChIKeyIRPQILVQPWIVPD-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.74
Rot. Bonds

About 2,4,5-trimethyl-1,4-benzoxazin-3-one

2,4,5-trimethyl-1,4-benzoxazin-3-one (PubChem CID 83753043) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,4,5-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4,5-trimethyl-1,4-benzoxazin-3-one
PubChem CID83753043
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,4,5-trimethyl-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C)C(=O)C(C)O2
InChIInChI=1S/C11H13NO2/c1-7-5-4-6-9-10(7)12(3)11(13)8(2)14-9/h4-6,8H,1-3H3
InChIKeyIRPQILVQPWIVPD-UHFFFAOYSA-N
XLogP1.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2,4,5,7-tetramethyl-1,4-benzoxazin-3-one
CID 82231832
3,4-dimethyl-2H-1,3-benzoxazole-2-carbaldehyde
CID 174551004
N-(2,3-dimethylphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 110682965
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346236
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
7-iodo-2,4-dimethyl-1,4-benzoxazin-3-one
CID 79788265
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996
(3R)-1,3-dimethyl-4,1-benzoxazepine-2,5-dione
CID 643298
5-amino-2-methyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82345993
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
CID 63657858

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 2,4,5-trimethyl-1,4-benzoxazin-3-one (CID 83753043) is 2,4,5-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4,5-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4,5-trimethyl-1,4-benzoxazin-3-one is Cc1cccc2c1N(C)C(=O)C(C)O2.
What is the InChIKey of 2,4,5-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is IRPQILVQPWIVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-5-4-6-9-10(7)12(3)11(13)8(2)14-9/h4-6,8H,1-3H3.
What are the key properties of 2,4,5-trimethyl-1,4-benzoxazin-3-one?
2,4,5-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 83753043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).