8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one

C13H7ClN2O2 — CID 42589099

IUPAC8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccnc2)nc2c(Cl)cccc12
InChIInChI=1S/C13H7ClN2O2/c14-10-5-1-4-9-11(10)16-12(18-13(9)17)8-3-2-6-15-7-8/h1-7H
InChIKeyNCQFVTDYOFARSP-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.90
Rot. Bonds1

About 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one

8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one (PubChem CID 42589099) has the molecular formula C13H7ClN2O2 and a molecular weight of 258.66 g/mol. Its IUPAC name is 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one
PubChem CID42589099
Molecular FormulaC13H7ClN2O2
Molecular Weight258.66 g/mol
Exact Mass258.02
IUPAC Name8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccnc2)nc2c(Cl)cccc12
InChIInChI=1S/C13H7ClN2O2/c14-10-5-1-4-9-11(10)16-12(18-13(9)17)8-3-2-6-15-7-8/h1-7H
InChIKeyNCQFVTDYOFARSP-UHFFFAOYSA-N
XLogP2.90
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one?
The IUPAC name of 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one (CID 42589099) is 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one?
The canonical SMILES for 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one is O=c1oc(-c2cccnc2)nc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one?
The InChIKey is NCQFVTDYOFARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2/c14-10-5-1-4-9-11(10)16-12(18-13(9)17)8-3-2-6-15-7-8/h1-7H.
What are the key properties of 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one?
8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one has a molecular weight of 258.66 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one is sourced from PubChem (CID 42589099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).