3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile

C11H16N2 — CID 134372314

IUPAC3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
SMILESCC(C)=C/C(C)=C\N=C(/C)CC#N
InChIInChI=1S/C11H16N2/c1-9(2)7-10(3)8-13-11(4)5-6-12/h7-8H,5H2,1-4H3/b10-8-,13-11+
InChIKeyDHZUSPRLLDYCBV-NGIPKDTLSA-N
MW176.26 g/mol
LogP3.23
Rot. Bonds3

About 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile

3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile (PubChem CID 134372314) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile.

Molecular Properties

Compound Name3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
PubChem CID134372314
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
SMILESCC(C)=C/C(C)=C\N=C(/C)CC#N
InChIInChI=1S/C11H16N2/c1-9(2)7-10(3)8-13-11(4)5-6-12/h7-8H,5H2,1-4H3/b10-8-,13-11+
InChIKeyDHZUSPRLLDYCBV-NGIPKDTLSA-N
XLogP3.23
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile?
The IUPAC name of 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile (CID 134372314) is 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile.
What is the SMILES notation for 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile?
The canonical SMILES for 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile is CC(C)=C/C(C)=C\N=C(/C)CC#N.
What is the InChIKey of 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile?
The InChIKey is DHZUSPRLLDYCBV-NGIPKDTLSA-N. The full InChI is InChI=1S/C11H16N2/c1-9(2)7-10(3)8-13-11(4)5-6-12/h7-8H,5H2,1-4H3/b10-8-,13-11+.
What are the key properties of 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile?
3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile has a molecular weight of 176.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile is sourced from PubChem (CID 134372314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).