4-methylcyclohepta-1,3,5-triene-1-carbonitrile

C9H9N — CID 18343928

IUPAC4-methylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCC1=CC=C(C#N)CC=C1
InChIInChI=1S/C9H9N/c1-8-3-2-4-9(7-10)6-5-8/h2-3,5-6H,4H2,1H3
InChIKeyDOSGWAMWAIVFJW-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.34
Rot. Bonds

About 4-methylcyclohepta-1,3,5-triene-1-carbonitrile

4-methylcyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 18343928) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 4-methylcyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name4-methylcyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID18343928
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name4-methylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCC1=CC=C(C#N)CC=C1
InChIInChI=1S/C9H9N/c1-8-3-2-4-9(7-10)6-5-8/h2-3,5-6H,4H2,1H3
InChIKeyDOSGWAMWAIVFJW-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methylcyclohepta-1,3,5-trien-1-amine;molecular hydrogen
CID 143190843
1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene
CID 174066658
ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
CID 164862064
4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 171648958
acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine
CID 143275435
3-methylidenecyclohexa-1,4-diene-1-carbonitrile
CID 136913955
4-methyl-1-(4-methylphenyl)sulfanylcyclohepta-1,3,5-triene
CID 144640370
4-(dimethylamino)cyclopenta-1,3-diene-1-carbonitrile
CID 45087586
ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile
CID 143896535
1,4,4-trimethyl-6-[2-(4-methylcyclohepta-1,3,5-trien-1-yl)ethynyl]spiro[3H-quinoline-2,1'-cyclobutane]
CID 142131827
6-methyl-2,3-dihydroazocine
CID 123702190
1-(4-methylcyclohepta-1,3,5-trien-1-yl)naphthalene
CID 143924056

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 4-methylcyclohepta-1,3,5-triene-1-carbonitrile (CID 18343928) is 4-methylcyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 4-methylcyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 4-methylcyclohepta-1,3,5-triene-1-carbonitrile is CC1=CC=C(C#N)CC=C1.
What is the InChIKey of 4-methylcyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is DOSGWAMWAIVFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-8-3-2-4-9(7-10)6-5-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-methylcyclohepta-1,3,5-triene-1-carbonitrile?
4-methylcyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 131.18 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 18343928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).