2-formyl-3H-benzimidazole-5-carbonyl chloride

C9H5ClN2O2 — CID 130881700

IUPAC2-formyl-3H-benzimidazole-5-carbonyl chloride
SMILESO=Cc1nc2ccc(C(=O)Cl)cc2[nH]1
InChIInChI=1S/C9H5ClN2O2/c10-9(14)5-1-2-6-7(3-5)12-8(4-13)11-6/h1-4H,(H,11,12)
InChIKeyUYZXBNSTKYTHMY-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.75
Rot. Bonds2

About 2-formyl-3H-benzimidazole-5-carbonyl chloride

2-formyl-3H-benzimidazole-5-carbonyl chloride (PubChem CID 130881700) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 2-formyl-3H-benzimidazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-formyl-3H-benzimidazole-5-carbonyl chloride
PubChem CID130881700
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name2-formyl-3H-benzimidazole-5-carbonyl chloride
SMILESO=Cc1nc2ccc(C(=O)Cl)cc2[nH]1
InChIInChI=1S/C9H5ClN2O2/c10-9(14)5-1-2-6-7(3-5)12-8(4-13)11-6/h1-4H,(H,11,12)
InChIKeyUYZXBNSTKYTHMY-UHFFFAOYSA-N
XLogP1.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417
6-(2-fluoroethyl)-1H-benzimidazole-2-carbaldehyde
CID 174870024
1H-benzimidazole-2-carbaldehyde;ethane;molecular hydrogen
CID 143522303
1,5-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde
CID 162810002
6-bromo-2-[(Z)-2-chloro-2-phenylethenyl]-1H-benzimidazole
CID 87293067
2-chloro-1H-indole-6-carbonyl chloride
CID 86041596
[6-(1,2-dichloroethenyl)-1H-benzimidazol-2-yl] N-methylcarbamate
CID 54358908
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
6-methoxy-1H-benzimidazole-2-carbaldehyde;quinoline
CID 174757019
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
6-bromo-2-[(Z)-2-chloroprop-1-enyl]-1H-benzimidazole
CID 59008040
1-(2-ethyl-3H-benzimidazol-5-yl)propan-1-one
CID 39104518

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3H-benzimidazole-5-carbonyl chloride?
The IUPAC name of 2-formyl-3H-benzimidazole-5-carbonyl chloride (CID 130881700) is 2-formyl-3H-benzimidazole-5-carbonyl chloride.
What is the SMILES notation for 2-formyl-3H-benzimidazole-5-carbonyl chloride?
The canonical SMILES for 2-formyl-3H-benzimidazole-5-carbonyl chloride is O=Cc1nc2ccc(C(=O)Cl)cc2[nH]1.
What is the InChIKey of 2-formyl-3H-benzimidazole-5-carbonyl chloride?
The InChIKey is UYZXBNSTKYTHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-9(14)5-1-2-6-7(3-5)12-8(4-13)11-6/h1-4H,(H,11,12).
What are the key properties of 2-formyl-3H-benzimidazole-5-carbonyl chloride?
2-formyl-3H-benzimidazole-5-carbonyl chloride has a molecular weight of 208.60 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3H-benzimidazole-5-carbonyl chloride is sourced from PubChem (CID 130881700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).