8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one

C9H4BrClFNO2 — CID 171157597

IUPAC8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(Br)c(Cl)c(F)cc2c(=O)o1
InChIInChI=1S/C9H4BrClFNO2/c1-3-13-8-4(9(14)15-3)2-5(12)7(11)6(8)10/h2H,1H3
InChIKeyURLFHSYRMQKEQY-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.05
Rot. Bonds

About 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one

8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one (PubChem CID 171157597) has the molecular formula C9H4BrClFNO2 and a molecular weight of 292.49 g/mol. Its IUPAC name is 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one
PubChem CID171157597
Molecular FormulaC9H4BrClFNO2
Molecular Weight292.49 g/mol
Exact Mass290.91
IUPAC Name8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(Br)c(Cl)c(F)cc2c(=O)o1
InChIInChI=1S/C9H4BrClFNO2/c1-3-13-8-4(9(14)15-3)2-5(12)7(11)6(8)10/h2H,1H3
InChIKeyURLFHSYRMQKEQY-UHFFFAOYSA-N
XLogP3.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one (CID 171157597) is 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one is Cc1nc2c(Br)c(Cl)c(F)cc2c(=O)o1.
What is the InChIKey of 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one?
The InChIKey is URLFHSYRMQKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClFNO2/c1-3-13-8-4(9(14)15-3)2-5(12)7(11)6(8)10/h2H,1H3.
What are the key properties of 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one?
8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one has a molecular weight of 292.49 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-6-fluoro-2-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 171157597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).