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

C8H13Cl2N3O — CID 138991464

IUPAC6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride
SMILESCl.Cl.NC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C8H11N3O.2ClH/c9-6-1-2-7-5(3-6)4-8(12)11-10-7;;/h4,6H,1-3,9H2,(H,11,12);2*1H
InChIKeyXRDKCGYBILTXKQ-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.43
Rot. Bonds

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

6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride (PubChem CID 138991464) has the molecular formula C8H13Cl2N3O and a molecular weight of 238.12 g/mol. Its IUPAC name is 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride.

Molecular Properties

Compound Name6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride
PubChem CID138991464
Molecular FormulaC8H13Cl2N3O
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride
SMILESCl.Cl.NC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C8H11N3O.2ClH/c9-6-1-2-7-5(3-6)4-8(12)11-10-7;;/h4,6H,1-3,9H2,(H,11,12);2*1H
InChIKeyXRDKCGYBILTXKQ-UHFFFAOYSA-N
XLogP0.43
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride?
The IUPAC name of 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride (CID 138991464) is 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride.
What is the SMILES notation for 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride?
The canonical SMILES for 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride is Cl.Cl.NC1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride?
The InChIKey is XRDKCGYBILTXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O.2ClH/c9-6-1-2-7-5(3-6)4-8(12)11-10-7;;/h4,6H,1-3,9H2,(H,11,12);2*1H.
What are the key properties of 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride?
6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride has a molecular weight of 238.12 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5,6,7,8-tetrahydro-2H-cinnolin-3-one;dihydrochloride is sourced from PubChem (CID 138991464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).