6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one

C9H10N2O2 — CID 115096284

IUPAC6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
SMILESCC1Nc2cc(N)ccc2OC1=O
InChIInChI=1S/C9H10N2O2/c1-5-9(12)13-8-3-2-6(10)4-7(8)11-5/h2-5,11H,10H2,1H3
InChIKeyMTWCREISXBCNEV-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.99
Rot. Bonds

About 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one

6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one (PubChem CID 115096284) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
PubChem CID115096284
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
SMILESCC1Nc2cc(N)ccc2OC1=O
InChIInChI=1S/C9H10N2O2/c1-5-9(12)13-8-3-2-6(10)4-7(8)11-5/h2-5,11H,10H2,1H3
InChIKeyMTWCREISXBCNEV-UHFFFAOYSA-N
XLogP0.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The IUPAC name of 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one (CID 115096284) is 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The canonical SMILES for 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one is CC1Nc2cc(N)ccc2OC1=O.
What is the InChIKey of 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
The InChIKey is MTWCREISXBCNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-9(12)13-8-3-2-6(10)4-7(8)11-5/h2-5,11H,10H2,1H3.
What are the key properties of 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one?
6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one has a molecular weight of 178.19 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one is sourced from PubChem (CID 115096284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).