2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

C18H14ClN3 — CID 87183742

IUPAC2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#Cc1cn(-c2ccnc(Cl)c2)c(C)n1.Cc1cc2ccc1-2
InChIInChI=1S/C11H8ClN3.C7H6/c1-3-9-7-15(8(2)14-9)10-4-5-13-11(12)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3;2-4H,1H3
InChIKeyOYIFQBDNFREMEF-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.19
Rot. Bonds1

About 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 87183742) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID87183742
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#Cc1cn(-c2ccnc(Cl)c2)c(C)n1.Cc1cc2ccc1-2
InChIInChI=1S/C11H8ClN3.C7H6/c1-3-9-7-15(8(2)14-9)10-4-5-13-11(12)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3;2-4H,1H3
InChIKeyOYIFQBDNFREMEF-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethynyl-2-methylimidazol-1-yl)-1H-pyridin-2-one;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 87183723
2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
CID 86649881
2-chloro-4-[2-[1-(3-fluoro-4-methylphenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595315
2-chloro-4-[2-[1-(3-chloro-4-fluorophenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595317
5-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-methylpyridazin-3-one
CID 58111197
2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
CID 11770899
4-chloro-2-[2-methyl-4-[2-(2-methyl-4-pyridinyl)ethynyl]imidazol-1-yl]pyrimidine
CID 10244859
2-chloro-4-[2-[1-(6-fluoro-2-pyridinyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86649882
6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
CID 58111179
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
CID 11740009
2-chloro-4-(4-ethyl-3-methylphenyl)pyridine
CID 122646749
2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine
CID 86649883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (CID 87183742) is 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is C#Cc1cn(-c2ccnc(Cl)c2)c(C)n1.Cc1cc2ccc1-2.
What is the InChIKey of 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is OYIFQBDNFREMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3.C7H6/c1-3-9-7-15(8(2)14-9)10-4-5-13-11(12)6-10;1-5-4-6-2-3-7(5)6/h1,4-7H,2H3;2-4H,1H3.
What are the key properties of 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 307.78 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-ethynyl-2-methylimidazol-1-yl)pyridine;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 87183742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).