2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile

C11H16N2 — CID 88699067

IUPAC2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile
SMILESC=C(CCCN)C(C#N)=CC=CC
InChIInChI=1S/C11H16N2/c1-3-4-7-11(9-13)10(2)6-5-8-12/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyQGGQAQDPLKCJTK-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.31
Rot. Bonds5

About 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile

2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile (PubChem CID 88699067) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile
PubChem CID88699067
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile
SMILESC=C(CCCN)C(C#N)=CC=CC
InChIInChI=1S/C11H16N2/c1-3-4-7-11(9-13)10(2)6-5-8-12/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyQGGQAQDPLKCJTK-UHFFFAOYSA-N
XLogP2.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile?
The IUPAC name of 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile (CID 88699067) is 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile.
What is the SMILES notation for 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile?
The canonical SMILES for 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile is C=C(CCCN)C(C#N)=CC=CC.
What is the InChIKey of 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile?
The InChIKey is QGGQAQDPLKCJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-7-11(9-13)10(2)6-5-8-12/h3-4,7H,2,5-6,8,12H2,1H3.
What are the key properties of 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile?
2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopent-1-en-2-yl)hexa-2,4-dienenitrile is sourced from PubChem (CID 88699067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).