3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride

C9H15ClN2 — CID 86717492

IUPAC3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride
SMILESCl.N#CC=CC1CCCC(N)C1
InChIInChI=1S/C9H14N2.ClH/c10-6-2-4-8-3-1-5-9(11)7-8;/h2,4,8-9H,1,3,5,7,11H2;1H
InChIKeyXLFMRVZBYSWZLZ-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.01
Rot. Bonds1

About 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride

3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride (PubChem CID 86717492) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride
PubChem CID86717492
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride
SMILESCl.N#CC=CC1CCCC(N)C1
InChIInChI=1S/C9H14N2.ClH/c10-6-2-4-8-3-1-5-9(11)7-8;/h2,4,8-9H,1,3,5,7,11H2;1H
InChIKeyXLFMRVZBYSWZLZ-UHFFFAOYSA-N
XLogP2.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride?
The IUPAC name of 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride (CID 86717492) is 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride is Cl.N#CC=CC1CCCC(N)C1.
What is the InChIKey of 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride?
The InChIKey is XLFMRVZBYSWZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.ClH/c10-6-2-4-8-3-1-5-9(11)7-8;/h2,4,8-9H,1,3,5,7,11H2;1H.
What are the key properties of 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride?
3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride has a molecular weight of 186.69 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclohexyl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 86717492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).