2-but-1-en-2-ylpenta-2,4-dienenitrile

C9H11N — CID 123756126

IUPAC2-but-1-en-2-ylpenta-2,4-dienenitrile
SMILESC=CC=C(C#N)C(=C)CC
InChIInChI=1S/C9H11N/c1-4-6-9(7-10)8(3)5-2/h4,6H,1,3,5H2,2H3
InChIKeySMLCJTJEGWDWFL-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.59
Rot. Bonds3

About 2-but-1-en-2-ylpenta-2,4-dienenitrile

2-but-1-en-2-ylpenta-2,4-dienenitrile (PubChem CID 123756126) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-but-1-en-2-ylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name2-but-1-en-2-ylpenta-2,4-dienenitrile
PubChem CID123756126
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-but-1-en-2-ylpenta-2,4-dienenitrile
SMILESC=CC=C(C#N)C(=C)CC
InChIInChI=1S/C9H11N/c1-4-6-9(7-10)8(3)5-2/h4,6H,1,3,5H2,2H3
InChIKeySMLCJTJEGWDWFL-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 143563021
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
CID 142997933
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
2-prop-2-enylidenehexanenitrile
CID 88965787
2-ethylsulfonylpenta-2,4-dienenitrile
CID 57251396
(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
CID 87527801
ethene;2-methylidenebutanenitrile
CID 139503600
(2E)-2-[(Z)-1-[4-(aminomethyl)phenyl]prop-1-enyl]penta-2,4-dienenitrile
CID 143451168

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-ylpenta-2,4-dienenitrile?
The IUPAC name of 2-but-1-en-2-ylpenta-2,4-dienenitrile (CID 123756126) is 2-but-1-en-2-ylpenta-2,4-dienenitrile.
What is the SMILES notation for 2-but-1-en-2-ylpenta-2,4-dienenitrile?
The canonical SMILES for 2-but-1-en-2-ylpenta-2,4-dienenitrile is C=CC=C(C#N)C(=C)CC.
What is the InChIKey of 2-but-1-en-2-ylpenta-2,4-dienenitrile?
The InChIKey is SMLCJTJEGWDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-4-6-9(7-10)8(3)5-2/h4,6H,1,3,5H2,2H3.
What are the key properties of 2-but-1-en-2-ylpenta-2,4-dienenitrile?
2-but-1-en-2-ylpenta-2,4-dienenitrile has a molecular weight of 133.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-ylpenta-2,4-dienenitrile is sourced from PubChem (CID 123756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).