2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole

C8H7ClN2 — CID 162702140

IUPAC2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole
SMILES[2H]c1c([2H])c([2H])c2[nH]c(CCl)nc2c1[2H]
InChIInChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)/i1D,2D,3D,4D
InChIKeySPMLMLQATWNZEE-RHQRLBAQSA-N
MW170.64 g/mol
LogP2.30
Rot. Bonds1

About 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole

2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole (PubChem CID 162702140) has the molecular formula C8H7ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole
PubChem CID162702140
Molecular FormulaC8H7ClN2
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole
SMILES[2H]c1c([2H])c([2H])c2[nH]c(CCl)nc2c1[2H]
InChIInChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)/i1D,2D,3D,4D
InChIKeySPMLMLQATWNZEE-RHQRLBAQSA-N
XLogP2.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-4,5,6,7-tetradeuterio-1H-benzimidazole?
The IUPAC name of 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole (CID 162702140) is 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole is [2H]c1c([2H])c([2H])c2[nH]c(CCl)nc2c1[2H].
What is the InChIKey of 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole?
The InChIKey is SPMLMLQATWNZEE-RHQRLBAQSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)/i1D,2D,3D,4D.
What are the key properties of 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole?
2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole has a molecular weight of 170.64 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,5,6,7-tetradeuterio-1H-benzimidazole is sourced from PubChem (CID 162702140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).