cinnoline;hydrate;hydrochloride

C8H9ClN2O — CID 23298946

IUPACcinnoline;hydrate;hydrochloride
SMILESCl.O.c1ccc2nnccc2c1
InChIInChI=1S/C8H6N2.ClH.H2O/c1-2-4-8-7(3-1)5-6-9-10-8;;/h1-6H;1H;1H2
InChIKeyVZQNYISOHXWLOV-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.23
Rot. Bonds

About cinnoline;hydrate;hydrochloride

cinnoline;hydrate;hydrochloride (PubChem CID 23298946) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is cinnoline;hydrate;hydrochloride.

Molecular Properties

Compound Namecinnoline;hydrate;hydrochloride
PubChem CID23298946
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Namecinnoline;hydrate;hydrochloride
SMILESCl.O.c1ccc2nnccc2c1
InChIInChI=1S/C8H6N2.ClH.H2O/c1-2-4-8-7(3-1)5-6-9-10-8;;/h1-6H;1H;1H2
InChIKeyVZQNYISOHXWLOV-UHFFFAOYSA-N
XLogP1.23
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cinnoline;hydrate;hydrochloride?
The IUPAC name of cinnoline;hydrate;hydrochloride (CID 23298946) is cinnoline;hydrate;hydrochloride.
What is the SMILES notation for cinnoline;hydrate;hydrochloride?
The canonical SMILES for cinnoline;hydrate;hydrochloride is Cl.O.c1ccc2nnccc2c1.
What is the InChIKey of cinnoline;hydrate;hydrochloride?
The InChIKey is VZQNYISOHXWLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.ClH.H2O/c1-2-4-8-7(3-1)5-6-9-10-8;;/h1-6H;1H;1H2.
What are the key properties of cinnoline;hydrate;hydrochloride?
cinnoline;hydrate;hydrochloride has a molecular weight of 184.63 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cinnoline;hydrate;hydrochloride is sourced from PubChem (CID 23298946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).