4-(chloromethyl)-1H-benzimidazol-5-ol

C8H7ClN2O — CID 131027126

IUPAC4-(chloromethyl)-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]cnc2c1CCl
InChIInChI=1S/C8H7ClN2O/c9-3-5-7(12)2-1-6-8(5)11-4-10-6/h1-2,4,12H,3H2,(H,10,11)
InChIKeyUWKSEIRYDHTOBC-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.01
Rot. Bonds1

About 4-(chloromethyl)-1H-benzimidazol-5-ol

4-(chloromethyl)-1H-benzimidazol-5-ol (PubChem CID 131027126) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 4-(chloromethyl)-1H-benzimidazol-5-ol.

Molecular Properties

Compound Name4-(chloromethyl)-1H-benzimidazol-5-ol
PubChem CID131027126
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name4-(chloromethyl)-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]cnc2c1CCl
InChIInChI=1S/C8H7ClN2O/c9-3-5-7(12)2-1-6-8(5)11-4-10-6/h1-2,4,12H,3H2,(H,10,11)
InChIKeyUWKSEIRYDHTOBC-UHFFFAOYSA-N
XLogP2.01
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.01
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 4-(chloromethyl)-1H-benzimidazol-5-ol?
The IUPAC name of 4-(chloromethyl)-1H-benzimidazol-5-ol (CID 131027126) is 4-(chloromethyl)-1H-benzimidazol-5-ol.
What is the SMILES notation for 4-(chloromethyl)-1H-benzimidazol-5-ol?
The canonical SMILES for 4-(chloromethyl)-1H-benzimidazol-5-ol is Oc1ccc2[nH]cnc2c1CCl.
What is the InChIKey of 4-(chloromethyl)-1H-benzimidazol-5-ol?
The InChIKey is UWKSEIRYDHTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-3-5-7(12)2-1-6-8(5)11-4-10-6/h1-2,4,12H,3H2,(H,10,11).
What are the key properties of 4-(chloromethyl)-1H-benzimidazol-5-ol?
4-(chloromethyl)-1H-benzimidazol-5-ol has a molecular weight of 182.61 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1H-benzimidazol-5-ol is sourced from PubChem (CID 131027126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).