2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide

C9H9ClN4 — CID 83884207

IUPAC2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide
SMILES[H]/N=C(\N)Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C9H9ClN4/c10-6-3-8-7(13-4-14-8)1-5(6)2-9(11)12/h1,3-4H,2H2,(H3,11,12)(H,13,14)
InChIKeyLGXOUVPGRYOPNY-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.69
Rot. Bonds2

About 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide

2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide (PubChem CID 83884207) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide.

Molecular Properties

Compound Name2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide
PubChem CID83884207
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide
SMILES[H]/N=C(\N)Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C9H9ClN4/c10-6-3-8-7(13-4-14-8)1-5(6)2-9(11)12/h1,3-4H,2H2,(H3,11,12)(H,13,14)
InChIKeyLGXOUVPGRYOPNY-UHFFFAOYSA-N
XLogP1.69
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3H-benzimidazol-5-yl)methanol
CID 130882807
6-(hydroxymethyl)-1H-benzimidazol-5-ol
CID 130998540
2-chloro-1-[6-[(N'-chlorocarbamimidoyl)amino]-1H-benzimidazol-5-yl]guanidine
CID 70627804
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
6-amino-1H-benzimidazol-5-ol
CID 82417589
2-(7-chloro-1H-indol-5-yl)ethanimidamide
CID 83883547
6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
2-(2,6-dichlorophenyl)ethanimidamide chloride
CID 45108783
1H-benzimidazole-5,6-dicarbonitrile
CID 15406304
ethyl 6-(bromomethyl)-1H-benzimidazole-5-carboxylate
CID 131327672

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide?
The IUPAC name of 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide (CID 83884207) is 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide.
What is the SMILES notation for 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide?
The canonical SMILES for 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide is [H]/N=C(\N)Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide?
The InChIKey is LGXOUVPGRYOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-6-3-8-7(13-4-14-8)1-5(6)2-9(11)12/h1,3-4H,2H2,(H3,11,12)(H,13,14).
What are the key properties of 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide?
2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide has a molecular weight of 208.65 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3H-benzimidazol-5-yl)ethanimidamide is sourced from PubChem (CID 83884207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).