2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one

C15H14N2O2 — CID 116990980

IUPAC2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(c2cccc(N)c2)Oc2ccccc21
InChIInChI=1S/C15H14N2O2/c1-17-12-7-2-3-8-13(12)19-14(15(17)18)10-5-4-6-11(16)9-10/h2-9,14H,16H2,1H3
InChIKeyYBRYBNCFWJIAPG-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.37
Rot. Bonds1

About 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one

2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116990980) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116990980
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(c2cccc(N)c2)Oc2ccccc21
InChIInChI=1S/C15H14N2O2/c1-17-12-7-2-3-8-13(12)19-14(15(17)18)10-5-4-6-11(16)9-10/h2-9,14H,16H2,1H3
InChIKeyYBRYBNCFWJIAPG-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)-1,4-benzoxazin-3-one
CID 54017441
6-amino-2-phenyl-4-propyl-1,4-benzoxazin-3-one
CID 82022162
6-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82022163
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022157
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990987
6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
CID 10565354
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144
6-(3-aminophenyl)-3-methyl-1,3-oxazinan-2-one
CID 83882816
2-(1-amino-3-methylbutan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116991050

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one (CID 116990980) is 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(c2cccc(N)c2)Oc2ccccc21.
What is the InChIKey of 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YBRYBNCFWJIAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-17-12-7-2-3-8-13(12)19-14(15(17)18)10-5-4-6-11(16)9-10/h2-9,14H,16H2,1H3.
What are the key properties of 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one?
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 254.29 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116990980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).