(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile

C9H9N3 — CID 138671728

IUPAC(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile
SMILESC=C/C(C#N)=C(N)\C=C/CC#N
InChIInChI=1S/C9H9N3/c1-2-8(7-11)9(12)5-3-4-6-10/h2-3,5H,1,4,12H2/b5-3-,9-8-
InChIKeyIZBGYCDURQXVHS-MLBMHQFOSA-N
MW159.19 g/mol
LogP1.38
Rot. Bonds3

About (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile

(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile (PubChem CID 138671728) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile
PubChem CID138671728
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile
SMILESC=C/C(C#N)=C(N)\C=C/CC#N
InChIInChI=1S/C9H9N3/c1-2-8(7-11)9(12)5-3-4-6-10/h2-3,5H,1,4,12H2/b5-3-,9-8-
InChIKeyIZBGYCDURQXVHS-MLBMHQFOSA-N
XLogP1.38
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile (CID 138671728) is (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile is C=C/C(C#N)=C(N)\C=C/CC#N.
What is the InChIKey of (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile?
The InChIKey is IZBGYCDURQXVHS-MLBMHQFOSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-8(7-11)9(12)5-3-4-6-10/h2-3,5H,1,4,12H2/b5-3-,9-8-.
What are the key properties of (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile?
(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile has a molecular weight of 159.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile is sourced from PubChem (CID 138671728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).