8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one

C9H9ClN2O2 — CID 75355772

IUPAC8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(N)cc(Cl)cc21
InChIInChI=1S/C9H9ClN2O2/c1-12-7-3-5(10)2-6(11)9(7)14-4-8(12)13/h2-3H,4,11H2,1H3
InChIKeyFQFJTDPVLHZADD-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.28
Rot. Bonds

About 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one

8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one (PubChem CID 75355772) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one
PubChem CID75355772
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(N)cc(Cl)cc21
InChIInChI=1S/C9H9ClN2O2/c1-12-7-3-5(10)2-6(11)9(7)14-4-8(12)13/h2-3H,4,11H2,1H3
InChIKeyFQFJTDPVLHZADD-UHFFFAOYSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.28
H-Bond Donors ≤ 51
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 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one (CID 75355772) is 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2c(N)cc(Cl)cc21.
What is the InChIKey of 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is FQFJTDPVLHZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-12-7-3-5(10)2-6(11)9(7)14-4-8(12)13/h2-3H,4,11H2,1H3.
What are the key properties of 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one?
8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 212.64 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 75355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).