3-cycloheptylprop-2-enenitrile

C10H15N — CID 73018163

IUPAC3-cycloheptylprop-2-enenitrile
SMILESN#CC=CC1CCCCCC1
InChIInChI=1S/C10H15N/c11-9-5-8-10-6-3-1-2-4-7-10/h5,8,10H,1-4,6-7H2
InChIKeyRGHXUBBJZRZCJU-UHFFFAOYSA-N
MW149.24 g/mol
LogP3.04
Rot. Bonds1

About 3-cycloheptylprop-2-enenitrile

3-cycloheptylprop-2-enenitrile (PubChem CID 73018163) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-cycloheptylprop-2-enenitrile.

Molecular Properties

Compound Name3-cycloheptylprop-2-enenitrile
PubChem CID73018163
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3-cycloheptylprop-2-enenitrile
SMILESN#CC=CC1CCCCCC1
InChIInChI=1S/C10H15N/c11-9-5-8-10-6-3-1-2-4-7-10/h5,8,10H,1-4,6-7H2
InChIKeyRGHXUBBJZRZCJU-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylprop-2-enenitrile?
The IUPAC name of 3-cycloheptylprop-2-enenitrile (CID 73018163) is 3-cycloheptylprop-2-enenitrile.
What is the SMILES notation for 3-cycloheptylprop-2-enenitrile?
The canonical SMILES for 3-cycloheptylprop-2-enenitrile is N#CC=CC1CCCCCC1.
What is the InChIKey of 3-cycloheptylprop-2-enenitrile?
The InChIKey is RGHXUBBJZRZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c11-9-5-8-10-6-3-1-2-4-7-10/h5,8,10H,1-4,6-7H2.
What are the key properties of 3-cycloheptylprop-2-enenitrile?
3-cycloheptylprop-2-enenitrile has a molecular weight of 149.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylprop-2-enenitrile is sourced from PubChem (CID 73018163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).