6-(isocyanatomethyl)-1H-benzimidazole

C9H7N3O — CID 83529604

IUPAC6-(isocyanatomethyl)-1H-benzimidazole
SMILESO=C=NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H7N3O/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5H,4H2,(H,11,12)
InChIKeySEJTYAIWNDKGPA-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.40
Rot. Bonds2

About 6-(isocyanatomethyl)-1H-benzimidazole

6-(isocyanatomethyl)-1H-benzimidazole (PubChem CID 83529604) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 6-(isocyanatomethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-(isocyanatomethyl)-1H-benzimidazole
PubChem CID83529604
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name6-(isocyanatomethyl)-1H-benzimidazole
SMILESO=C=NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H7N3O/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5H,4H2,(H,11,12)
InChIKeySEJTYAIWNDKGPA-UHFFFAOYSA-N
XLogP1.40
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(isocyanatomethyl)-1H-benzimidazole?
The IUPAC name of 6-(isocyanatomethyl)-1H-benzimidazole (CID 83529604) is 6-(isocyanatomethyl)-1H-benzimidazole.
What is the SMILES notation for 6-(isocyanatomethyl)-1H-benzimidazole?
The canonical SMILES for 6-(isocyanatomethyl)-1H-benzimidazole is O=C=NCc1ccc2nc[nH]c2c1.
What is the InChIKey of 6-(isocyanatomethyl)-1H-benzimidazole?
The InChIKey is SEJTYAIWNDKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5H,4H2,(H,11,12).
What are the key properties of 6-(isocyanatomethyl)-1H-benzimidazole?
6-(isocyanatomethyl)-1H-benzimidazole has a molecular weight of 173.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanatomethyl)-1H-benzimidazole is sourced from PubChem (CID 83529604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).