1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile

C9H8N2 — CID 14111381

IUPAC1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESCC1(C#N)C=CC=CC1C#N
InChIInChI=1S/C9H8N2/c1-9(7-11)5-3-2-4-8(9)6-10/h2-5,8H,1H3
InChIKeyALSFLMXYOGGPDU-UHFFFAOYSA-N
MW144.18 g/mol
LogP1.78
Rot. Bonds

About 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile

1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile (PubChem CID 14111381) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
PubChem CID14111381
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESCC1(C#N)C=CC=CC1C#N
InChIInChI=1S/C9H8N2/c1-9(7-11)5-3-2-4-8(9)6-10/h2-5,8H,1H3
InChIKeyALSFLMXYOGGPDU-UHFFFAOYSA-N
XLogP1.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile (CID 14111381) is 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile is CC1(C#N)C=CC=CC1C#N.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile?
The InChIKey is ALSFLMXYOGGPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-9(7-11)5-3-2-4-8(9)6-10/h2-5,8H,1H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile?
1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile is sourced from PubChem (CID 14111381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).