6-amino-7-methyl-4H-1,4-benzoxazin-3-one

C9H10N2O2 — CID 16765287

IUPAC6-amino-7-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1N)NC(=O)CO2
InChIInChI=1S/C9H10N2O2/c1-5-2-8-7(3-6(5)10)11-9(12)4-13-8/h2-3H,4,10H2,1H3,(H,11,12)
InChIKeyYETQJBKKHIFDQY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.91
Rot. Bonds

About 6-amino-7-methyl-4H-1,4-benzoxazin-3-one

6-amino-7-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 16765287) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-amino-7-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-7-methyl-4H-1,4-benzoxazin-3-one
PubChem CID16765287
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name6-amino-7-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1N)NC(=O)CO2
InChIInChI=1S/C9H10N2O2/c1-5-2-8-7(3-6(5)10)11-9(12)4-13-8/h2-3H,4,10H2,1H3,(H,11,12)
InChIKeyYETQJBKKHIFDQY-UHFFFAOYSA-N
XLogP0.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 43479449
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
7-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-4H-1,4-benzoxazin-3-one
CID 15599421
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-(2-fluoro-3,4,5,6-tetramethylphenyl)-7-methyl-4H-1,4-benzoxazin-3-one
CID 170106851
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
CID 60891925

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-7-methyl-4H-1,4-benzoxazin-3-one (CID 16765287) is 6-amino-7-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-7-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-7-methyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1N)NC(=O)CO2.
What is the InChIKey of 6-amino-7-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YETQJBKKHIFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-2-8-7(3-6(5)10)11-9(12)4-13-8/h2-3H,4,10H2,1H3,(H,11,12).
What are the key properties of 6-amino-7-methyl-4H-1,4-benzoxazin-3-one?
6-amino-7-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 178.19 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 16765287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).