N-(3H-benzimidazol-5-yl)carbamoyl chloride

C8H6ClN3O — CID 115194411

IUPACN-(3H-benzimidazol-5-yl)carbamoyl chloride
SMILESO=C(Cl)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H6ClN3O/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H,12,13)
InChIKeySCPMEGKINKWIMD-UHFFFAOYSA-N
MW195.61 g/mol
LogP2.33
Rot. Bonds1

About N-(3H-benzimidazol-5-yl)carbamoyl chloride

N-(3H-benzimidazol-5-yl)carbamoyl chloride (PubChem CID 115194411) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)carbamoyl chloride.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)carbamoyl chloride
PubChem CID115194411
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC NameN-(3H-benzimidazol-5-yl)carbamoyl chloride
SMILESO=C(Cl)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H6ClN3O/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H,12,13)
InChIKeySCPMEGKINKWIMD-UHFFFAOYSA-N
XLogP2.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
N-(3H-benzimidazol-5-yl)pyridine-4-carboxamide;hydrochloride
CID 110778958
2-(3H-benzimidazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115165334
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
CID 115161081
N-(3H-benzimidazol-5-yl)-4-hydroxybutanamide
CID 115162816
N-(3H-benzimidazol-5-yl)-2-isocyanoacetamide
CID 108814811

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)carbamoyl chloride?
The IUPAC name of N-(3H-benzimidazol-5-yl)carbamoyl chloride (CID 115194411) is N-(3H-benzimidazol-5-yl)carbamoyl chloride.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)carbamoyl chloride?
The canonical SMILES for N-(3H-benzimidazol-5-yl)carbamoyl chloride is O=C(Cl)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)carbamoyl chloride?
The InChIKey is SCPMEGKINKWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H,12,13).
What are the key properties of N-(3H-benzimidazol-5-yl)carbamoyl chloride?
N-(3H-benzimidazol-5-yl)carbamoyl chloride has a molecular weight of 195.61 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)carbamoyl chloride is sourced from PubChem (CID 115194411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).