2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole

C13H16N4 — CID 57188287

IUPAC2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole
SMILESC=CC/C(=C(\C)c1nccn1C)c1cnc[nH]1
InChIInChI=1S/C13H16N4/c1-4-5-11(12-8-14-9-16-12)10(2)13-15-6-7-17(13)3/h4,6-9H,1,5H2,2-3H3,(H,14,16)/b11-10-
InChIKeyLALXQXPBBHBREJ-KHPPLWFESA-N
MW228.30 g/mol
LogP2.65
Rot. Bonds4

About 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole

2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole (PubChem CID 57188287) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole
PubChem CID57188287
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole
SMILESC=CC/C(=C(\C)c1nccn1C)c1cnc[nH]1
InChIInChI=1S/C13H16N4/c1-4-5-11(12-8-14-9-16-12)10(2)13-15-6-7-17(13)3/h4,6-9H,1,5H2,2-3H3,(H,14,16)/b11-10-
InChIKeyLALXQXPBBHBREJ-KHPPLWFESA-N
XLogP2.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-5-ylmethylidene)-1-methylpiperidine
CID 11336692
4-(1H-imidazol-5-ylmethylidene)-1-propan-2-ylpiperidine
CID 11291550
1-ethyl-4-(1H-imidazol-5-ylmethylidene)piperidine
CID 11416895
4-(1h-Imidazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 24729202
5-[4-(3-methyl-2,5-dihydropyrrol-1-yl)butyl]-1H-imidazole
CID 9877711
3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
CID 87057977
4-[4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 89442663
5-(4-fluorocyclohepta-1,3,5-trien-1-yl)-1H-imidazole
CID 123734691
5-(5-fluorocyclohexa-1,3-dien-1-yl)-2-methyl-1H-imidazole
CID 130459148
5-(2,4-difluorocyclohepta-1,3,6-trien-1-yl)-2-methyl-1H-imidazole
CID 143385192
5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine;ethane;N-methylpentan-1-amine
CID 145301976
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-[(3E)-6-[2-[(4R)-4-fluoropyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]hexa-1,3-dien-3-yl]-1H-imidazole
CID 148711820

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole?
The IUPAC name of 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole (CID 57188287) is 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole.
What is the SMILES notation for 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole?
The canonical SMILES for 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole is C=CC/C(=C(\C)c1nccn1C)c1cnc[nH]1.
What is the InChIKey of 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole?
The InChIKey is LALXQXPBBHBREJ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16N4/c1-4-5-11(12-8-14-9-16-12)10(2)13-15-6-7-17(13)3/h4,6-9H,1,5H2,2-3H3,(H,14,16)/b11-10-.
What are the key properties of 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole?
2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole has a molecular weight of 228.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-(1H-imidazol-5-yl)hexa-2,5-dien-2-yl]-1-methylimidazole is sourced from PubChem (CID 57188287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).