2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile

C17H20N2 — CID 142148435

IUPAC2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile
SMILESCCCCc1c(CC#N)ccnc1C1=CCCC=C1
InChIInChI=1S/C17H20N2/c1-2-3-9-16-14(10-12-18)11-13-19-17(16)15-7-5-4-6-8-15/h5,7-8,11,13H,2-4,6,9-10H2,1H3
InChIKeyZDSKSUBINFKRHX-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.22
Rot. Bonds5

About 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile

2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile (PubChem CID 142148435) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile
PubChem CID142148435
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile
SMILESCCCCc1c(CC#N)ccnc1C1=CCCC=C1
InChIInChI=1S/C17H20N2/c1-2-3-9-16-14(10-12-18)11-13-19-17(16)15-7-5-4-6-8-15/h5,7-8,11,13H,2-4,6,9-10H2,1H3
InChIKeyZDSKSUBINFKRHX-UHFFFAOYSA-N
XLogP4.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-2-cyclohexa-1,5-dien-1-ylbenzene
CID 173142275
4-butyl-7,8-dihydroquinoline
CID 143618595
2-(2-ethyl-3-methyl-4-pyridinyl)acetonitrile
CID 84764251
2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
CID 118993108
1-cyclohexa-1,5-dien-1-yl-4-heptylbenzene
CID 145496563
2-[2-(2-methylphenyl)-3-pyridinyl]acetonitrile
CID 117001881
2-(1-hexylisoquinolin-5-yl)acetonitrile
CID 20533917
3,4-di(nonadecyl)-2-pyridin-2-ylpyridine
CID 164513177
ethyl 2-(5-amino-2-cyano-6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)acetate
CID 144934318
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2-(3-methoxy-2-phenyl-4-pyridinyl)acetonitrile
CID 133095599
2-[2,3-bis(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094384

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile (CID 142148435) is 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile is CCCCc1c(CC#N)ccnc1C1=CCCC=C1.
What is the InChIKey of 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile?
The InChIKey is ZDSKSUBINFKRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-3-9-16-14(10-12-18)11-13-19-17(16)15-7-5-4-6-8-15/h5,7-8,11,13H,2-4,6,9-10H2,1H3.
What are the key properties of 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile?
2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile has a molecular weight of 252.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-cyclohexa-1,5-dien-1-yl-4-pyridinyl)acetonitrile is sourced from PubChem (CID 142148435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).