1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole

C12H8Cl2N2 — CID 175310156

IUPAC1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole
SMILESC#Cc1cn(Cc2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C12H8Cl2N2/c1-2-10-7-16(8-15-10)6-9-4-3-5-11(13)12(9)14/h1,3-5,7-8H,6H2
InChIKeyQRYGJUDZVRPMIK-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.22
Rot. Bonds2

About 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole

1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole (PubChem CID 175310156) has the molecular formula C12H8Cl2N2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole
PubChem CID175310156
Molecular FormulaC12H8Cl2N2
Molecular Weight251.12 g/mol
Exact Mass250.01
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole
SMILESC#Cc1cn(Cc2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C12H8Cl2N2/c1-2-10-7-16(8-15-10)6-9-4-3-5-11(13)12(9)14/h1,3-5,7-8H,6H2
InChIKeyQRYGJUDZVRPMIK-UHFFFAOYSA-N
XLogP3.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole (CID 175310156) is 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole is C#Cc1cn(Cc2cccc(Cl)c2Cl)cn1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole?
The InChIKey is QRYGJUDZVRPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2/c1-2-10-7-16(8-15-10)6-9-4-3-5-11(13)12(9)14/h1,3-5,7-8H,6H2.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole?
1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole has a molecular weight of 251.12 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-4-ethynylimidazole is sourced from PubChem (CID 175310156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).