7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

C8H7ClFNO2 — CID 154728374

IUPAC7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2C=C(Cl)C(F)=CC2N1
InChIInChI=1S/C8H7ClFNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2,6-7H,3H2,(H,11,12)
InChIKeyQASXCCGQBBMZNL-UHFFFAOYSA-N
MW203.60 g/mol
LogP0.86
Rot. Bonds

About 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 154728374) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID154728374
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESO=C1COC2C=C(Cl)C(F)=CC2N1
InChIInChI=1S/C8H7ClFNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2,6-7H,3H2,(H,11,12)
InChIKeyQASXCCGQBBMZNL-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (CID 154728374) is 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is O=C1COC2C=C(Cl)C(F)=CC2N1.
What is the InChIKey of 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is QASXCCGQBBMZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2,6-7H,3H2,(H,11,12).
What are the key properties of 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 203.60 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154728374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).