(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile

C9H12N2 — CID 137427567

IUPAC(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile
SMILESCC(=C/C=C(\C)N)/C=C/C#N
InChIInChI=1S/C9H12N2/c1-8(4-3-7-10)5-6-9(2)11/h3-6H,11H2,1-2H3/b4-3+,8-5-,9-6+
InChIKeyQEIFEPLDLIUDJF-PSXKMWLXSA-N
MW148.21 g/mol
LogP1.87
Rot. Bonds2

About (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile

(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile (PubChem CID 137427567) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile
PubChem CID137427567
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile
SMILESCC(=C/C=C(\C)N)/C=C/C#N
InChIInChI=1S/C9H12N2/c1-8(4-3-7-10)5-6-9(2)11/h3-6H,11H2,1-2H3/b4-3+,8-5-,9-6+
InChIKeyQEIFEPLDLIUDJF-PSXKMWLXSA-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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Related Compounds

3-Amino-4-methyl-2-pentenenitrile
CID 73166374
(E,2Z)-2-(1-aminoethylidene)-4-fluorohex-3-enenitrile
CID 89148270
(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
CID 118656976
(2E,4E)-2,5-diamino-3-(trifluoromethyl)hepta-2,4,6-trienenitrile
CID 118906435
(2Z,4E)-5-amino-2-methyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 129036118
(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
CID 129170407
(E,2Z)-4-amino-2-(1-fluoroethylidene)pent-3-enenitrile
CID 134408808
(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
CID 143332835
2-Amino-6-fluoro-7-methylcyclohepta-1,4,6-triene-1-carbonitrile
CID 144192307
(3Z,5E)-5-amino-7-fluoro-2-methylidenehepta-3,5-dienenitrile
CID 146642451
(2Z,3Z)-5-amino-2-(3-fluoro-3-methylbutan-2-ylidene)hexa-3,5-dienenitrile
CID 166664510
(3Z,5Z)-6-amino-7,7-difluoro-2-methylideneocta-3,5-dienenitrile
CID 167231755

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile (CID 137427567) is (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile is CC(=C/C=C(\C)N)/C=C/C#N.
What is the InChIKey of (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile?
The InChIKey is QEIFEPLDLIUDJF-PSXKMWLXSA-N. The full InChI is InChI=1S/C9H12N2/c1-8(4-3-7-10)5-6-9(2)11/h3-6H,11H2,1-2H3/b4-3+,8-5-,9-6+.
What are the key properties of (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile?
(2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile 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 (2E,4Z,6E)-7-amino-4-methylocta-2,4,6-trienenitrile is sourced from PubChem (CID 137427567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).