2-propylpent-3-enenitrile

C8H13N — CID 123870826

IUPAC2-propylpent-3-enenitrile
SMILESCC=CC(C#N)CCC
InChIInChI=1S/C8H13N/c1-3-5-8(7-9)6-4-2/h3,5,8H,4,6H2,1-2H3
InChIKeyYLGYSYWRYSAFRC-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds3

About 2-propylpent-3-enenitrile

2-propylpent-3-enenitrile (PubChem CID 123870826) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2-propylpent-3-enenitrile.

Molecular Properties

Compound Name2-propylpent-3-enenitrile
PubChem CID123870826
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2-propylpent-3-enenitrile
SMILESCC=CC(C#N)CCC
InChIInChI=1S/C8H13N/c1-3-5-8(7-9)6-4-2/h3,5,8H,4,6H2,1-2H3
InChIKeyYLGYSYWRYSAFRC-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-phenylethenyl]pentanenitrile
CID 102025901
(Z)-4-methylhept-2-ene
CID 5352649
(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile
CID 139423340
(Z,4R)-hept-2-en-4-amine
CID 89073928
(Z)-4-chlorohept-2-ene
CID 88578806
(E)-4-iodohept-2-ene
CID 89088342
4-ethylhept-2-ene
CID 54449444
2-pent-3-en-2-yloxypentane
CID 123238245
4-propan-2-ylhept-2-ene
CID 54114231
(4E,6E)-3-propylocta-4,6-dienenitrile
CID 14869783
methane;(E,4R)-4-propan-2-ylhept-2-ene
CID 158370601
4-(iodomethyl)hept-2-ene
CID 174856864

Frequently Asked Questions

What is the IUPAC name of 2-propylpent-3-enenitrile?
The IUPAC name of 2-propylpent-3-enenitrile (CID 123870826) is 2-propylpent-3-enenitrile.
What is the SMILES notation for 2-propylpent-3-enenitrile?
The canonical SMILES for 2-propylpent-3-enenitrile is CC=CC(C#N)CCC.
What is the InChIKey of 2-propylpent-3-enenitrile?
The InChIKey is YLGYSYWRYSAFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-5-8(7-9)6-4-2/h3,5,8H,4,6H2,1-2H3.
What are the key properties of 2-propylpent-3-enenitrile?
2-propylpent-3-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpent-3-enenitrile is sourced from PubChem (CID 123870826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).