6-chloro-1H-cinnolin-4-one

C16H10Cl2N4O2 — CID 139057390

IUPAC6-chloro-1H-cinnolin-4-one
SMILESO=c1cn[nH]c2ccc(Cl)cc12.O=c1cn[nH]c2ccc(Cl)cc12
InChIInChI=1S/2C8H5ClN2O/c2*9-5-1-2-7-6(3-5)8(12)4-10-11-7/h2*1-4H,(H,11,12)
InChIKeyJQMQGNXQSJJYNL-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.15
Rot. Bonds

About 6-chloro-1H-cinnolin-4-one

6-chloro-1H-cinnolin-4-one (PubChem CID 139057390) has the molecular formula C16H10Cl2N4O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 6-chloro-1H-cinnolin-4-one.

Molecular Properties

Compound Name6-chloro-1H-cinnolin-4-one
PubChem CID139057390
Molecular FormulaC16H10Cl2N4O2
Molecular Weight361.19 g/mol
Exact Mass360.02
IUPAC Name6-chloro-1H-cinnolin-4-one
SMILESO=c1cn[nH]c2ccc(Cl)cc12.O=c1cn[nH]c2ccc(Cl)cc12
InChIInChI=1S/2C8H5ClN2O/c2*9-5-1-2-7-6(3-5)8(12)4-10-11-7/h2*1-4H,(H,11,12)
InChIKeyJQMQGNXQSJJYNL-UHFFFAOYSA-N
XLogP3.15
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-cinnolin-4-one?
The IUPAC name of 6-chloro-1H-cinnolin-4-one (CID 139057390) is 6-chloro-1H-cinnolin-4-one.
What is the SMILES notation for 6-chloro-1H-cinnolin-4-one?
The canonical SMILES for 6-chloro-1H-cinnolin-4-one is O=c1cn[nH]c2ccc(Cl)cc12.O=c1cn[nH]c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-1H-cinnolin-4-one?
The InChIKey is JQMQGNXQSJJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H5ClN2O/c2*9-5-1-2-7-6(3-5)8(12)4-10-11-7/h2*1-4H,(H,11,12).
What are the key properties of 6-chloro-1H-cinnolin-4-one?
6-chloro-1H-cinnolin-4-one has a molecular weight of 361.19 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-cinnolin-4-one is sourced from PubChem (CID 139057390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).