5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide

C8H11BrN2O — CID 6463100

IUPAC5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide
SMILESBr.O=c1cc2c(n[nH]1)CCCC2
InChIInChI=1S/C8H10N2O.BrH/c11-8-5-6-3-1-2-4-7(6)9-10-8;/h5H,1-4H2,(H,10,11);1H
InChIKeyXSEJJFDQNUSFOY-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.23
Rot. Bonds

About 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide

5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide (PubChem CID 6463100) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide
PubChem CID6463100
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide
SMILESBr.O=c1cc2c(n[nH]1)CCCC2
InChIInChI=1S/C8H10N2O.BrH/c11-8-5-6-3-1-2-4-7(6)9-10-8;/h5H,1-4H2,(H,10,11);1H
InChIKeyXSEJJFDQNUSFOY-UHFFFAOYSA-N
XLogP1.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide?
The IUPAC name of 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide (CID 6463100) is 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide.
What is the SMILES notation for 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide?
The canonical SMILES for 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide is Br.O=c1cc2c(n[nH]1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide?
The InChIKey is XSEJJFDQNUSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O.BrH/c11-8-5-6-3-1-2-4-7(6)9-10-8;/h5H,1-4H2,(H,10,11);1H.
What are the key properties of 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide?
5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide has a molecular weight of 231.09 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-2H-cinnolin-3-one;hydrobromide is sourced from PubChem (CID 6463100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).