1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile

C14H12N2 — CID 22157187

IUPAC1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCC3)CCC2
InChIInChI=1S/C14H12N2/c15-7-13-11-5-1-3-9(11)10-4-2-6-12(10)14(13)8-16/h1-6H2
InChIKeySNCLWFBYEYTIEC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.41
Rot. Bonds

About 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile

1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile (PubChem CID 22157187) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile.

Molecular Properties

Compound Name1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
PubChem CID22157187
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCC3)CCC2
InChIInChI=1S/C14H12N2/c15-7-13-11-5-1-3-9(11)10-4-2-6-12(10)14(13)8-16/h1-6H2
InChIKeySNCLWFBYEYTIEC-UHFFFAOYSA-N
XLogP2.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile?
The IUPAC name of 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile (CID 22157187) is 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile.
What is the SMILES notation for 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile?
The canonical SMILES for 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile is N#Cc1c(C#N)c2c(c3c1CCC3)CCC2.
What is the InChIKey of 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile?
The InChIKey is SNCLWFBYEYTIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c15-7-13-11-5-1-3-9(11)10-4-2-6-12(10)14(13)8-16/h1-6H2.
What are the key properties of 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile?
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile has a molecular weight of 208.26 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile is sourced from PubChem (CID 22157187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).