2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole

C6H8ClN3 — CID 83949413

IUPAC2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
SMILESClCc1nc2c([nH]1)CNC2
InChIInChI=1S/C6H8ClN3/c7-1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10)
InChIKeyQIUYABJHCSFQSY-UHFFFAOYSA-N
MW157.60 g/mol
LogP0.75
Rot. Bonds1

About 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole

2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole (PubChem CID 83949413) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
PubChem CID83949413
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
SMILESClCc1nc2c([nH]1)CNC2
InChIInChI=1S/C6H8ClN3/c7-1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10)
InChIKeyQIUYABJHCSFQSY-UHFFFAOYSA-N
XLogP0.75
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole (CID 83949413) is 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole is ClCc1nc2c([nH]1)CNC2.
What is the InChIKey of 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole?
The InChIKey is QIUYABJHCSFQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3/c7-1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10).
What are the key properties of 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole?
2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole has a molecular weight of 157.60 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 83949413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).