3,4,4a,5,6,7-hexahydrocinnoline

C8H12N2 — CID 123195674

IUPAC3,4,4a,5,6,7-hexahydrocinnoline
SMILESC1=C2N=NCCC2CCC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h4,7H,1-3,5-6H2
InChIKeyVOHIGCSIGILFDO-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.53
Rot. Bonds

About 3,4,4a,5,6,7-hexahydrocinnoline

3,4,4a,5,6,7-hexahydrocinnoline (PubChem CID 123195674) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydrocinnoline.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydrocinnoline
PubChem CID123195674
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,4,4a,5,6,7-hexahydrocinnoline
SMILESC1=C2N=NCCC2CCC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h4,7H,1-3,5-6H2
InChIKeyVOHIGCSIGILFDO-UHFFFAOYSA-N
XLogP2.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydrocinnoline?
The IUPAC name of 3,4,4a,5,6,7-hexahydrocinnoline (CID 123195674) is 3,4,4a,5,6,7-hexahydrocinnoline.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydrocinnoline?
The canonical SMILES for 3,4,4a,5,6,7-hexahydrocinnoline is C1=C2N=NCCC2CCC1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydrocinnoline?
The InChIKey is VOHIGCSIGILFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-6-9-10-8/h4,7H,1-3,5-6H2.
What are the key properties of 3,4,4a,5,6,7-hexahydrocinnoline?
3,4,4a,5,6,7-hexahydrocinnoline has a molecular weight of 136.20 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydrocinnoline is sourced from PubChem (CID 123195674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).