(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile

C9H12N2 — CID 118975128

IUPAC(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(C)/C(C#N)=C(\C)N
InChIInChI=1S/C9H12N2/c1-4-5-7(2)9(6-10)8(3)11/h4-5H,1,11H2,2-3H3/b7-5+,9-8+
InChIKeyRNDUFJVJIVKMBY-ZIRGRKGMSA-N
MW148.21 g/mol
LogP1.87
Rot. Bonds2

About (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile

(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile (PubChem CID 118975128) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile
PubChem CID118975128
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(C)/C(C#N)=C(\C)N
InChIInChI=1S/C9H12N2/c1-4-5-7(2)9(6-10)8(3)11/h4-5H,1,11H2,2-3H3/b7-5+,9-8+
InChIKeyRNDUFJVJIVKMBY-ZIRGRKGMSA-N
XLogP1.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.87
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 (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile?
The IUPAC name of (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile (CID 118975128) is (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile?
The canonical SMILES for (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile is C=C/C=C(C)/C(C#N)=C(\C)N.
What is the InChIKey of (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile?
The InChIKey is RNDUFJVJIVKMBY-ZIRGRKGMSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-5-7(2)9(6-10)8(3)11/h4-5H,1,11H2,2-3H3/b7-5+,9-8+.
What are the key properties of (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile?
(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile has a molecular weight of 148.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 118975128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).