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

C8H8N2O2 — CID 2763681

IUPAC6-amino-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
InChIKeyGEPGYMHEMLZMBC-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.60
Rot. Bonds

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

6-amino-4H-1,4-benzoxazin-3-one (PubChem CID 2763681) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-amino-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4H-1,4-benzoxazin-3-one
PubChem CID2763681
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name6-amino-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
InChIKeyGEPGYMHEMLZMBC-UHFFFAOYSA-N
XLogP0.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4H-1,4-benzoxazin-3-one (CID 2763681) is 6-amino-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4H-1,4-benzoxazin-3-one is Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-amino-4H-1,4-benzoxazin-3-one?
The InChIKey is GEPGYMHEMLZMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11).
What are the key properties of 6-amino-4H-1,4-benzoxazin-3-one?
6-amino-4H-1,4-benzoxazin-3-one has a molecular weight of 164.16 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2763681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).