8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one

C10H11ClN2O2 — CID 82231216

IUPAC8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(N)c2c(c(C)c1Cl)NC(=O)CO2
InChIInChI=1S/C10H11ClN2O2/c1-4-7(11)5(2)9-10(8(4)12)15-3-6(14)13-9/h3,12H2,1-2H3,(H,13,14)
InChIKeyJANFMUSTOJSYSR-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.87
Rot. Bonds

About 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one

8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82231216) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID82231216
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(N)c2c(c(C)c1Cl)NC(=O)CO2
InChIInChI=1S/C10H11ClN2O2/c1-4-7(11)5(2)9-10(8(4)12)15-3-6(14)13-9/h3,12H2,1-2H3,(H,13,14)
InChIKeyJANFMUSTOJSYSR-UHFFFAOYSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.87
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 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one (CID 82231216) is 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one is Cc1c(N)c2c(c(C)c1Cl)NC(=O)CO2.
What is the InChIKey of 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JANFMUSTOJSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-4-7(11)5(2)9-10(8(4)12)15-3-6(14)13-9/h3,12H2,1-2H3,(H,13,14).
What are the key properties of 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one?
8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 226.66 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-chloro-5,7-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82231216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).