2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile

C12H16N2 — CID 5371973

IUPAC2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile
SMILESCC(C)=C/C=C/C(C)=C/C=N/CC#N
InChIInChI=1S/C12H16N2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h4-7,9H,10H2,1-3H3/b6-4+,12-7+,14-9+
InChIKeyBLOOGDAYLFNFQK-QTLCHLNDSA-N
MW188.27 g/mol
LogP3.05
Rot. Bonds4

About 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile

2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile (PubChem CID 5371973) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile
PubChem CID5371973
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile
SMILESCC(C)=C/C=C/C(C)=C/C=N/CC#N
InChIInChI=1S/C12H16N2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h4-7,9H,10H2,1-3H3/b6-4+,12-7+,14-9+
InChIKeyBLOOGDAYLFNFQK-QTLCHLNDSA-N
XLogP3.05
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile?
The IUPAC name of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile (CID 5371973) is 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile.
What is the SMILES notation for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile?
The canonical SMILES for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile is CC(C)=C/C=C/C(C)=C/C=N/CC#N.
What is the InChIKey of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile?
The InChIKey is BLOOGDAYLFNFQK-QTLCHLNDSA-N. The full InChI is InChI=1S/C12H16N2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h4-7,9H,10H2,1-3H3/b6-4+,12-7+,14-9+.
What are the key properties of 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile?
2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]acetonitrile is sourced from PubChem (CID 5371973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).