ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile

C11H17N — CID 143896535

IUPACethane;3-methylcyclohepta-1,3-diene-1-carbonitrile
SMILESCC.CC1=CCCCC(C#N)=C1
InChIInChI=1S/C9H11N.C2H6/c1-8-4-2-3-5-9(6-8)7-10;1-2/h4,6H,2-3,5H2,1H3;1-2H3
InChIKeyHCIGFOKVEVQCHU-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.59
Rot. Bonds

About ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile

ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile (PubChem CID 143896535) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-methylcyclohepta-1,3-diene-1-carbonitrile
PubChem CID143896535
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Nameethane;3-methylcyclohepta-1,3-diene-1-carbonitrile
SMILESCC.CC1=CCCCC(C#N)=C1
InChIInChI=1S/C9H11N.C2H6/c1-8-4-2-3-5-9(6-8)7-10;1-2/h4,6H,2-3,5H2,1H3;1-2H3
InChIKeyHCIGFOKVEVQCHU-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile?
The IUPAC name of ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile (CID 143896535) is ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile.
What is the SMILES notation for ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile?
The canonical SMILES for ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile is CC.CC1=CCCCC(C#N)=C1.
What is the InChIKey of ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile?
The InChIKey is HCIGFOKVEVQCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C2H6/c1-8-4-2-3-5-9(6-8)7-10;1-2/h4,6H,2-3,5H2,1H3;1-2H3.
What are the key properties of ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile?
ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile has a molecular weight of 163.26 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylcyclohepta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 143896535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).