1,5,6,7,8,8a-hexahydrocinnolin-2-ium

C8H13N2+ — CID 173071935

IUPAC1,5,6,7,8,8a-hexahydrocinnolin-2-ium
SMILESC1=[NH+]NC2CCCCC2=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6,8,10H,1-4H2/p+1
InChIKeyZRSBRSVJEYBLGC-UHFFFAOYSA-O
MW137.21 g/mol
LogP-0.47
Rot. Bonds

About 1,5,6,7,8,8a-hexahydrocinnolin-2-ium

1,5,6,7,8,8a-hexahydrocinnolin-2-ium (PubChem CID 173071935) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1,5,6,7,8,8a-hexahydrocinnolin-2-ium.

Molecular Properties

Compound Name1,5,6,7,8,8a-hexahydrocinnolin-2-ium
PubChem CID173071935
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1,5,6,7,8,8a-hexahydrocinnolin-2-ium
SMILESC1=[NH+]NC2CCCCC2=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6,8,10H,1-4H2/p+1
InChIKeyZRSBRSVJEYBLGC-UHFFFAOYSA-O
XLogP-0.47
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8,8a-hexahydrocinnolin-2-ium?
The IUPAC name of 1,5,6,7,8,8a-hexahydrocinnolin-2-ium (CID 173071935) is 1,5,6,7,8,8a-hexahydrocinnolin-2-ium.
What is the SMILES notation for 1,5,6,7,8,8a-hexahydrocinnolin-2-ium?
The canonical SMILES for 1,5,6,7,8,8a-hexahydrocinnolin-2-ium is C1=[NH+]NC2CCCCC2=C1.
What is the InChIKey of 1,5,6,7,8,8a-hexahydrocinnolin-2-ium?
The InChIKey is ZRSBRSVJEYBLGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6,8,10H,1-4H2/p+1.
What are the key properties of 1,5,6,7,8,8a-hexahydrocinnolin-2-ium?
1,5,6,7,8,8a-hexahydrocinnolin-2-ium has a molecular weight of 137.21 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,8a-hexahydrocinnolin-2-ium is sourced from PubChem (CID 173071935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).