3-methylbut-3-enenitrile;propylbenzene

C14H19N — CID 142155558

IUPAC3-methylbut-3-enenitrile;propylbenzene
SMILESC=C(C)CC#N.CCCc1ccccc1
InChIInChI=1S/C9H12.C5H7N/c1-2-6-9-7-4-3-5-8-9;1-5(2)3-4-6/h3-5,7-8H,2,6H2,1H3;1,3H2,2H3
InChIKeyBUTUCYIVHFAMSR-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.12
Rot. Bonds3

About 3-methylbut-3-enenitrile;propylbenzene

3-methylbut-3-enenitrile;propylbenzene (PubChem CID 142155558) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-methylbut-3-enenitrile;propylbenzene.

Molecular Properties

Compound Name3-methylbut-3-enenitrile;propylbenzene
PubChem CID142155558
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-methylbut-3-enenitrile;propylbenzene
SMILESC=C(C)CC#N.CCCc1ccccc1
InChIInChI=1S/C9H12.C5H7N/c1-2-6-9-7-4-3-5-8-9;1-5(2)3-4-6/h3-5,7-8H,2,6H2,1H3;1,3H2,2H3
InChIKeyBUTUCYIVHFAMSR-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enenitrile;propylbenzene?
The IUPAC name of 3-methylbut-3-enenitrile;propylbenzene (CID 142155558) is 3-methylbut-3-enenitrile;propylbenzene.
What is the SMILES notation for 3-methylbut-3-enenitrile;propylbenzene?
The canonical SMILES for 3-methylbut-3-enenitrile;propylbenzene is C=C(C)CC#N.CCCc1ccccc1.
What is the InChIKey of 3-methylbut-3-enenitrile;propylbenzene?
The InChIKey is BUTUCYIVHFAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C5H7N/c1-2-6-9-7-4-3-5-8-9;1-5(2)3-4-6/h3-5,7-8H,2,6H2,1H3;1,3H2,2H3.
What are the key properties of 3-methylbut-3-enenitrile;propylbenzene?
3-methylbut-3-enenitrile;propylbenzene has a molecular weight of 201.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enenitrile;propylbenzene is sourced from PubChem (CID 142155558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).