3-chloro-1H-cinnolin-4-one

C8H5ClN2O — CID 45117953

IUPAC3-chloro-1H-cinnolin-4-one
SMILESO=c1c(Cl)n[nH]c2ccccc12
InChIInChI=1S/C8H5ClN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)
InChIKeyIDUXQFQVPGDDDC-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.58
Rot. Bonds

About 3-chloro-1H-cinnolin-4-one

3-chloro-1H-cinnolin-4-one (PubChem CID 45117953) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 3-chloro-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-chloro-1H-cinnolin-4-one
PubChem CID45117953
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name3-chloro-1H-cinnolin-4-one
SMILESO=c1c(Cl)n[nH]c2ccccc12
InChIInChI=1S/C8H5ClN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)
InChIKeyIDUXQFQVPGDDDC-UHFFFAOYSA-N
XLogP1.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1H-cinnolin-4-one?
The IUPAC name of 3-chloro-1H-cinnolin-4-one (CID 45117953) is 3-chloro-1H-cinnolin-4-one.
What is the SMILES notation for 3-chloro-1H-cinnolin-4-one?
The canonical SMILES for 3-chloro-1H-cinnolin-4-one is O=c1c(Cl)n[nH]c2ccccc12.
What is the InChIKey of 3-chloro-1H-cinnolin-4-one?
The InChIKey is IDUXQFQVPGDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12).
What are the key properties of 3-chloro-1H-cinnolin-4-one?
3-chloro-1H-cinnolin-4-one has a molecular weight of 180.59 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1H-cinnolin-4-one is sourced from PubChem (CID 45117953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).