ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile

C11H15N — CID 142852205

IUPACethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile
SMILESCC.CC1=CC=CC(C#N)=CC1
InChIInChI=1S/C9H9N.C2H6/c1-8-3-2-4-9(7-10)6-5-8;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyPEXIVJDRJNZWQH-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.37
Rot. Bonds

About ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile

ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 142852205) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Nameethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID142852205
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Nameethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile
SMILESCC.CC1=CC=CC(C#N)=CC1
InChIInChI=1S/C9H9N.C2H6/c1-8-3-2-4-9(7-10)6-5-8;1-2/h2-4,6H,5H2,1H3;1-2H3
InChIKeyPEXIVJDRJNZWQH-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile (CID 142852205) is ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile is CC.CC1=CC=CC(C#N)=CC1.
What is the InChIKey of ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is PEXIVJDRJNZWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C2H6/c1-8-3-2-4-9(7-10)6-5-8;1-2/h2-4,6H,5H2,1H3;1-2H3.
What are the key properties of ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile?
ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 161.25 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylcyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 142852205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).