ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile

C17H21N — CID 142006668

IUPACethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile
SMILESCC.Cc1ccc(C2=CC=C(C#N)CCC2)cc1
InChIInChI=1S/C15H15N.C2H6/c1-12-5-8-15(9-6-12)14-4-2-3-13(11-16)7-10-14;1-2/h5-10H,2-4H2,1H3;1-2H3
InChIKeyAUNFWZXPUSIHIW-UHFFFAOYSA-N
MW239.36 g/mol
LogP5.04
Rot. Bonds1

About ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile

ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile (PubChem CID 142006668) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Nameethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile
PubChem CID142006668
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Nameethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile
SMILESCC.Cc1ccc(C2=CC=C(C#N)CCC2)cc1
InChIInChI=1S/C15H15N.C2H6/c1-12-5-8-15(9-6-12)14-4-2-3-13(11-16)7-10-14;1-2/h5-10H,2-4H2,1H3;1-2H3
InChIKeyAUNFWZXPUSIHIW-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile?
The IUPAC name of ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile (CID 142006668) is ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile.
What is the SMILES notation for ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile?
The canonical SMILES for ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile is CC.Cc1ccc(C2=CC=C(C#N)CCC2)cc1.
What is the InChIKey of ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile?
The InChIKey is AUNFWZXPUSIHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C2H6/c1-12-5-8-15(9-6-12)14-4-2-3-13(11-16)7-10-14;1-2/h5-10H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile?
ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylphenyl)cyclohepta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 142006668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).