5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one

C8H8ClN2O+ — CID 173135664

IUPAC5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one
SMILESC[NH+]1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C8H7ClN2O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)/p+1
InChIKeyZABAVTWKCRNJIG-UHFFFAOYSA-O
MW183.62 g/mol
LogP1.03
Rot. Bonds

About 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one

5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one (PubChem CID 173135664) has the molecular formula C8H8ClN2O+ and a molecular weight of 183.62 g/mol. Its IUPAC name is 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one.

Molecular Properties

Compound Name5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one
PubChem CID173135664
Molecular FormulaC8H8ClN2O+
Molecular Weight183.62 g/mol
Exact Mass183.03
IUPAC Name5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one
SMILESC[NH+]1C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C8H7ClN2O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)/p+1
InChIKeyZABAVTWKCRNJIG-UHFFFAOYSA-O
XLogP1.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.62
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one?
The IUPAC name of 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one (CID 173135664) is 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one.
What is the SMILES notation for 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one?
The canonical SMILES for 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one is C[NH+]1C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one?
The InChIKey is ZABAVTWKCRNJIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7ClN2O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)/p+1.
What are the key properties of 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one?
5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one has a molecular weight of 183.62 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-1,3-dihydrobenzimidazol-1-ium-2-one is sourced from PubChem (CID 173135664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).