1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole

C12H16N2 — CID 143004804

IUPAC1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
SMILESCC#C/C=C\C=C(/C)C1=NCCN1C
InChIInChI=1S/C12H16N2/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3/h6-8H,9-10H2,1-3H3/b7-6-,11-8+
InChIKeyQSZSZTPKNONLER-BQGCWICQSA-N
MW188.27 g/mol
LogP1.86
Rot. Bonds2

About 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole

1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole (PubChem CID 143004804) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
PubChem CID143004804
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
SMILESCC#C/C=C\C=C(/C)C1=NCCN1C
InChIInChI=1S/C12H16N2/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3/h6-8H,9-10H2,1-3H3/b7-6-,11-8+
InChIKeyQSZSZTPKNONLER-BQGCWICQSA-N
XLogP1.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Methyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 45087576
ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
CID 143004803
(4E,5E)-2-[(E)-but-2-en-2-yl]-4,5-di(ethylidene)-1-methylimidazole
CID 142371540
(5E)-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-methyl-5-prop-2-enylidene-4H-imidazole
CID 144156308

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The IUPAC name of 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole (CID 143004804) is 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The canonical SMILES for 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole is CC#C/C=C\C=C(/C)C1=NCCN1C.
What is the InChIKey of 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The InChIKey is QSZSZTPKNONLER-BQGCWICQSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3/h6-8H,9-10H2,1-3H3/b7-6-,11-8+.
What are the key properties of 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole has a molecular weight of 188.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole is sourced from PubChem (CID 143004804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).