2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile

C17H22N2 — CID 155713102

IUPAC2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESCCCCC1CCC2=CC(=C(C#N)C#N)CCC2C1
InChIInChI=1S/C17H22N2/c1-2-3-4-13-5-6-15-10-16(17(11-18)12-19)8-7-14(15)9-13/h10,13-14H,2-9H2,1H3
InChIKeyBXGQYBZOXWCSKO-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.66
Rot. Bonds3

About 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile

2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile (PubChem CID 155713102) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
PubChem CID155713102
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
SMILESCCCCC1CCC2=CC(=C(C#N)C#N)CCC2C1
InChIInChI=1S/C17H22N2/c1-2-3-4-13-5-6-15-10-16(17(11-18)12-19)8-7-14(15)9-13/h10,13-14H,2-9H2,1H3
InChIKeyBXGQYBZOXWCSKO-UHFFFAOYSA-N
XLogP4.66
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 2319326
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5104070
[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
CID 2317665
2-[7-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 101151914
4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
6-butyl-3-methylcycloheptane-1,2-diol
CID 123314380
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015
4-butylcyclohexene-1-carboxylic acid
CID 14066826
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713

Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile (CID 155713102) is 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile is CCCCC1CCC2=CC(=C(C#N)C#N)CCC2C1.
What is the InChIKey of 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile?
The InChIKey is BXGQYBZOXWCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-2-3-4-13-5-6-15-10-16(17(11-18)12-19)8-7-14(15)9-13/h10,13-14H,2-9H2,1H3.
What are the key properties of 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile?
2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile has a molecular weight of 254.38 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile is sourced from PubChem (CID 155713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).