2-but-1-enylpropanedinitrile

C7H8N2 — CID 71377600

IUPAC2-but-1-enylpropanedinitrile
SMILESCCC=CC(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h3-4,7H,2H2,1H3
InChIKeyYKQVLKCIEYBTJD-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.62
Rot. Bonds2

About 2-but-1-enylpropanedinitrile

2-but-1-enylpropanedinitrile (PubChem CID 71377600) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-but-1-enylpropanedinitrile.

Molecular Properties

Compound Name2-but-1-enylpropanedinitrile
PubChem CID71377600
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-but-1-enylpropanedinitrile
SMILESCCC=CC(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h3-4,7H,2H2,1H3
InChIKeyYKQVLKCIEYBTJD-UHFFFAOYSA-N
XLogP1.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174912966
pent-2-ene-1,1,5-tricarbonitrile
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hex-3-ene;2-methylbutanenitrile
CID 159677833
(Z)-5-methylhept-3-ene
CID 5364727
(E,3R)-hept-4-en-3-ol
CID 11007865
(Z)-1,2-dichlorohex-3-ene
CID 142932239
3-methylhept-4-en-1-yne
CID 123666913
(E)-2-bromohex-3-ene
CID 15881334
carbon dioxide;hex-3-ene;hydrate
CID 175552917
(Z)-2-methylnon-6-enenitrile
CID 10773147
(E)-hex-3-en-2-amine;hydrochloride
CID 55289622
1-chloropent-2-en-1-ol
CID 141457215

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enylpropanedinitrile?
The IUPAC name of 2-but-1-enylpropanedinitrile (CID 71377600) is 2-but-1-enylpropanedinitrile.
What is the SMILES notation for 2-but-1-enylpropanedinitrile?
The canonical SMILES for 2-but-1-enylpropanedinitrile is CCC=CC(C#N)C#N.
What is the InChIKey of 2-but-1-enylpropanedinitrile?
The InChIKey is YKQVLKCIEYBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h3-4,7H,2H2,1H3.
What are the key properties of 2-but-1-enylpropanedinitrile?
2-but-1-enylpropanedinitrile has a molecular weight of 120.15 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enylpropanedinitrile is sourced from PubChem (CID 71377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).