4,5-dichloro-1-prop-2-ynylimidazole

C6H4Cl2N2 — CID 5056735

IUPAC4,5-dichloro-1-prop-2-ynylimidazole
SMILESC#CCn1cnc(Cl)c1Cl
InChIInChI=1S/C6H4Cl2N2/c1-2-3-10-4-9-5(7)6(10)8/h1,4H,3H2
InChIKeyXHUCTCULSMXPRZ-UHFFFAOYSA-N
MW175.02 g/mol
LogP1.82
Rot. Bonds1

About 4,5-dichloro-1-prop-2-ynylimidazole

4,5-dichloro-1-prop-2-ynylimidazole (PubChem CID 5056735) has the molecular formula C6H4Cl2N2 and a molecular weight of 175.02 g/mol. Its IUPAC name is 4,5-dichloro-1-prop-2-ynylimidazole.

Molecular Properties

Compound Name4,5-dichloro-1-prop-2-ynylimidazole
PubChem CID5056735
Molecular FormulaC6H4Cl2N2
Molecular Weight175.02 g/mol
Exact Mass173.98
IUPAC Name4,5-dichloro-1-prop-2-ynylimidazole
SMILESC#CCn1cnc(Cl)c1Cl
InChIInChI=1S/C6H4Cl2N2/c1-2-3-10-4-9-5(7)6(10)8/h1,4H,3H2
InChIKeyXHUCTCULSMXPRZ-UHFFFAOYSA-N
XLogP1.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.02
LogP ≤ 51.82
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 4,5-dichloro-1-prop-2-ynylimidazole?
The IUPAC name of 4,5-dichloro-1-prop-2-ynylimidazole (CID 5056735) is 4,5-dichloro-1-prop-2-ynylimidazole.
What is the SMILES notation for 4,5-dichloro-1-prop-2-ynylimidazole?
The canonical SMILES for 4,5-dichloro-1-prop-2-ynylimidazole is C#CCn1cnc(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1-prop-2-ynylimidazole?
The InChIKey is XHUCTCULSMXPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2/c1-2-3-10-4-9-5(7)6(10)8/h1,4H,3H2.
What are the key properties of 4,5-dichloro-1-prop-2-ynylimidazole?
4,5-dichloro-1-prop-2-ynylimidazole has a molecular weight of 175.02 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-prop-2-ynylimidazole is sourced from PubChem (CID 5056735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).