(2Z)-3-aminohexa-2,5-dienenitrile

C6H8N2 — CID 11829382

IUPAC(2Z)-3-aminohexa-2,5-dienenitrile
SMILESC=CC/C(N)=C/C#N
InChIInChI=1S/C6H8N2/c1-2-3-6(8)4-5-7/h2,4H,1,3,8H2/b6-4-
InChIKeyIKBPJITXFLFYHJ-XQRVVYSFSA-N
MW108.14 g/mol
LogP0.93
Rot. Bonds2

About (2Z)-3-aminohexa-2,5-dienenitrile

(2Z)-3-aminohexa-2,5-dienenitrile (PubChem CID 11829382) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is (2Z)-3-aminohexa-2,5-dienenitrile.

Molecular Properties

Compound Name(2Z)-3-aminohexa-2,5-dienenitrile
PubChem CID11829382
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name(2Z)-3-aminohexa-2,5-dienenitrile
SMILESC=CC/C(N)=C/C#N
InChIInChI=1S/C6H8N2/c1-2-3-6(8)4-5-7/h2,4H,1,3,8H2/b6-4-
InChIKeyIKBPJITXFLFYHJ-XQRVVYSFSA-N
XLogP0.93
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-aminohexa-2,5-dienenitrile?
The IUPAC name of (2Z)-3-aminohexa-2,5-dienenitrile (CID 11829382) is (2Z)-3-aminohexa-2,5-dienenitrile.
What is the SMILES notation for (2Z)-3-aminohexa-2,5-dienenitrile?
The canonical SMILES for (2Z)-3-aminohexa-2,5-dienenitrile is C=CC/C(N)=C/C#N.
What is the InChIKey of (2Z)-3-aminohexa-2,5-dienenitrile?
The InChIKey is IKBPJITXFLFYHJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H8N2/c1-2-3-6(8)4-5-7/h2,4H,1,3,8H2/b6-4-.
What are the key properties of (2Z)-3-aminohexa-2,5-dienenitrile?
(2Z)-3-aminohexa-2,5-dienenitrile has a molecular weight of 108.14 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-aminohexa-2,5-dienenitrile is sourced from PubChem (CID 11829382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).