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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Related Compounds

(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
CID 91262022
2-methyl-3H-azepine-5-carbonitrile
CID 123166786
N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine
CID 123398582
4-ethyl-3H-azepine-2-carbonitrile
CID 123561583
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
CID 123782891
7-(Ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile
CID 123941357
(4Z)-6-methyl-3-methyliminohepta-4,6-dienenitrile
CID 132037222
(3Z,5Z)-3-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
CID 135181117
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
6-methyl-3H-azepine-2-carbonitrile
CID 141791073
5-butyl-3H-azepine-2-carbonitrile;ethane
CID 143342250
ethane;N-[(4Z)-4-methylhexa-2,4-dienyl]ethanimidoyl cyanide;propane
CID 143343941

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).