2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one

C13H6ClFN2O2 — CID 87944829

IUPAC2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(F)c(Cl)n2)nc2ccccc12
InChIInChI=1S/C13H6ClFN2O2/c14-11-8(15)5-6-10(16-11)12-17-9-4-2-1-3-7(9)13(18)19-12/h1-6H
InChIKeyVCNQSWPUGHOFBM-UHFFFAOYSA-N
MW276.65 g/mol
LogP3.04
Rot. Bonds1

About 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one

2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one (PubChem CID 87944829) has the molecular formula C13H6ClFN2O2 and a molecular weight of 276.65 g/mol. Its IUPAC name is 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one
PubChem CID87944829
Molecular FormulaC13H6ClFN2O2
Molecular Weight276.65 g/mol
Exact Mass276.01
IUPAC Name2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(F)c(Cl)n2)nc2ccccc12
InChIInChI=1S/C13H6ClFN2O2/c14-11-8(15)5-6-10(16-11)12-17-9-4-2-1-3-7(9)13(18)19-12/h1-6H
InChIKeyVCNQSWPUGHOFBM-UHFFFAOYSA-N
XLogP3.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one (CID 87944829) is 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(F)c(Cl)n2)nc2ccccc12.
What is the InChIKey of 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one?
The InChIKey is VCNQSWPUGHOFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O2/c14-11-8(15)5-6-10(16-11)12-17-9-4-2-1-3-7(9)13(18)19-12/h1-6H.
What are the key properties of 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one?
2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one has a molecular weight of 276.65 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-fluoro-2-pyridinyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 87944829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).