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

C9H8ClN3O — CID 115194686

IUPACN-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
SMILESO=C(Cl)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H8ClN3O/c10-9(14)11-4-6-1-2-7-8(3-6)13-5-12-7/h1-3,5H,4H2,(H,11,14)(H,12,13)
InChIKeyWIKCDJYSPYWQFM-UHFFFAOYSA-N
MW209.64 g/mol
LogP2.01
Rot. Bonds2

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

N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride (PubChem CID 115194686) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
PubChem CID115194686
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
SMILESO=C(Cl)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H8ClN3O/c10-9(14)11-4-6-1-2-7-8(3-6)13-5-12-7/h1-3,5H,4H2,(H,11,14)(H,12,13)
InChIKeyWIKCDJYSPYWQFM-UHFFFAOYSA-N
XLogP2.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 52.01
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

N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
CID 110775445
N-(3H-benzimidazol-5-ylmethyl)-2-(4-bromophenyl)acetamide
CID 110785506
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
CID 110775446
N-[2-(3H-benzimidazol-5-ylmethylamino)-2-oxoethyl]benzamide
CID 110794693
(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid
CID 154922151
N-(3H-benzimidazol-5-ylmethyl)-2,3,4-trifluorobenzamide
CID 110785475
4-amino-N-(3H-benzimidazol-5-ylmethyl)-3,3-dimethylbutanamide
CID 115157341
4-amino-N-(3H-benzimidazol-5-ylmethyl)-3-methylbutanamide
CID 115156392

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride (CID 115194686) is N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride is O=C(Cl)NCc1ccc2nc[nH]c2c1.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride?
The InChIKey is WIKCDJYSPYWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-9(14)11-4-6-1-2-7-8(3-6)13-5-12-7/h1-3,5H,4H2,(H,11,14)(H,12,13).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride?
N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride has a molecular weight of 209.64 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride is sourced from PubChem (CID 115194686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).