3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile

C9H7N — CID 123744216

IUPAC3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile
SMILESCC1=CC=C=CC(C#N)=C1
InChIInChI=1S/C9H7N/c1-8-4-2-3-5-9(6-8)7-10/h2,4-6H,1H3
InChIKeyRUSFSQWKRGHEMP-UHFFFAOYSA-N
MW129.16 g/mol
LogP2.11
Rot. Bonds

About 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile

3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile (PubChem CID 123744216) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile.

Molecular Properties

Compound Name3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile
PubChem CID123744216
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Name3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile
SMILESCC1=CC=C=CC(C#N)=C1
InChIInChI=1S/C9H7N/c1-8-4-2-3-5-9(6-8)7-10/h2,4-6H,1H3
InChIKeyRUSFSQWKRGHEMP-UHFFFAOYSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 101355421
CID 101355421
6-(1,3-dioxolan-4-yl)cyclohepta-1,3,4,6-tetraene-1-carbonitrile
CID 143445474
cyclobuta-1,3-diene-1,3-dicarbonitrile
CID 101482688
cyclopenta-1,3,4-trien-1-amine
CID 176533256
cyclobutadienecarbonitrile
CID 101482689
6-(1-methoxycyclopropyl)-5-methylcyclohepta-1,3,4,6-tetraene-1-carbonitrile
CID 155718668
4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene
CID 171080974
cyclopropa-1,2-diene-1-carbonitrile
CID 100922189
2-(2,5-dicyanocyclopenta-2,4-dien-1-ylidene)cyclopenta-3,5-diene-1,3-dicarbonitrile
CID 101255354
6-amino-3-methylcyclohexa-1,3-diene-1-carbonitrile
CID 137427519
ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile
CID 142852205
1,1-dimethylpyrazol-1-ium-4-carbonitrile
CID 123338072

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile?
The IUPAC name of 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile (CID 123744216) is 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile.
What is the SMILES notation for 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile?
The canonical SMILES for 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile is CC1=CC=C=CC(C#N)=C1.
What is the InChIKey of 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile?
The InChIKey is RUSFSQWKRGHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N/c1-8-4-2-3-5-9(6-8)7-10/h2,4-6H,1H3.
What are the key properties of 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile?
3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile has a molecular weight of 129.16 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohepta-1,3,5,6-tetraene-1-carbonitrile is sourced from PubChem (CID 123744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).