but-1-ene;pentanedinitrile

C9H14N2 — CID 174847080

IUPACbut-1-ene;pentanedinitrile
SMILESC=CCC.N#CCCCC#N
InChIInChI=1S/C5H6N2.C4H8/c6-4-2-1-3-5-7;1-3-4-2/h1-3H2;3H,1,4H2,2H3
InChIKeyNXGWEEDMRCHGSO-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.79
Rot. Bonds3

About but-1-ene;pentanedinitrile

but-1-ene;pentanedinitrile (PubChem CID 174847080) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is but-1-ene;pentanedinitrile.

Molecular Properties

Compound Namebut-1-ene;pentanedinitrile
PubChem CID174847080
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Namebut-1-ene;pentanedinitrile
SMILESC=CCC.N#CCCCC#N
InChIInChI=1S/C5H6N2.C4H8/c6-4-2-1-3-5-7;1-3-4-2/h1-3H2;3H,1,4H2,2H3
InChIKeyNXGWEEDMRCHGSO-UHFFFAOYSA-N
XLogP2.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-7-enenitrile
CID 10909562
but-1-ene;formonitrile
CID 175774246
but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
butanenitrile;ethene;prop-1-ene
CID 134324567
(E)-dec-7-enenitrile
CID 88850471
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
butane;bis(but-1-ene)
CID 160596310
but-1-ene;methanethiol
CID 174505705
henicosanedinitrile
CID 87345062
4-but-3-enylsulfanylbutanenitrile
CID 126992432

Frequently Asked Questions

What is the IUPAC name of but-1-ene;pentanedinitrile?
The IUPAC name of but-1-ene;pentanedinitrile (CID 174847080) is but-1-ene;pentanedinitrile.
What is the SMILES notation for but-1-ene;pentanedinitrile?
The canonical SMILES for but-1-ene;pentanedinitrile is C=CCC.N#CCCCC#N.
What is the InChIKey of but-1-ene;pentanedinitrile?
The InChIKey is NXGWEEDMRCHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C4H8/c6-4-2-1-3-5-7;1-3-4-2/h1-3H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;pentanedinitrile?
but-1-ene;pentanedinitrile has a molecular weight of 150.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;pentanedinitrile is sourced from PubChem (CID 174847080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).