2-chloro-1,4-dimethyl-5-nitrobenzimidazole

C9H8ClN3O2 — CID 168827001

IUPAC2-chloro-1,4-dimethyl-5-nitrobenzimidazole
SMILESCc1c([N+](=O)[O-])ccc2c1nc(Cl)n2C
InChIInChI=1S/C9H8ClN3O2/c1-5-6(13(14)15)3-4-7-8(5)11-9(10)12(7)2/h3-4H,1-2H3
InChIKeyKVZMLVYEHJDIHC-UHFFFAOYSA-N
MW225.64 g/mol
LogP2.44
Rot. Bonds1

About 2-chloro-1,4-dimethyl-5-nitrobenzimidazole

2-chloro-1,4-dimethyl-5-nitrobenzimidazole (PubChem CID 168827001) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 2-chloro-1,4-dimethyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name2-chloro-1,4-dimethyl-5-nitrobenzimidazole
PubChem CID168827001
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name2-chloro-1,4-dimethyl-5-nitrobenzimidazole
SMILESCc1c([N+](=O)[O-])ccc2c1nc(Cl)n2C
InChIInChI=1S/C9H8ClN3O2/c1-5-6(13(14)15)3-4-7-8(5)11-9(10)12(7)2/h3-4H,1-2H3
InChIKeyKVZMLVYEHJDIHC-UHFFFAOYSA-N
XLogP2.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole
CID 139581569
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
4-chloro-8-methyl-7-nitroquinoline
CID 10242674
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701
2-chloro-3,7-dimethylimidazo[4,5-f]quinoline
CID 10082640
2,4,8-trimethyl-7-nitroquinoline
CID 71342477
2-chloro-5-methyl-9-nitroindolo[3,2-b]quinoline;hydrochloride
CID 46877419
4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole
CID 168988751
8-chloro-2,3,4-trimethyl-5-nitroquinoline
CID 70613666
3-iodo-1,4-dimethyl-5-nitroindole
CID 118865624
4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethyl-5-nitrobenzimidazole?
The IUPAC name of 2-chloro-1,4-dimethyl-5-nitrobenzimidazole (CID 168827001) is 2-chloro-1,4-dimethyl-5-nitrobenzimidazole.
What is the SMILES notation for 2-chloro-1,4-dimethyl-5-nitrobenzimidazole?
The canonical SMILES for 2-chloro-1,4-dimethyl-5-nitrobenzimidazole is Cc1c([N+](=O)[O-])ccc2c1nc(Cl)n2C.
What is the InChIKey of 2-chloro-1,4-dimethyl-5-nitrobenzimidazole?
The InChIKey is KVZMLVYEHJDIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-5-6(13(14)15)3-4-7-8(5)11-9(10)12(7)2/h3-4H,1-2H3.
What are the key properties of 2-chloro-1,4-dimethyl-5-nitrobenzimidazole?
2-chloro-1,4-dimethyl-5-nitrobenzimidazole has a molecular weight of 225.64 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethyl-5-nitrobenzimidazole is sourced from PubChem (CID 168827001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).