4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole

C11H10ClN3O2 — CID 168988751

IUPAC4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole
SMILESCc1nc2c(Cl)c([N+](=O)[O-])ccc2n1C1CC1
InChIInChI=1S/C11H10ClN3O2/c1-6-13-11-9(14(6)7-2-3-7)5-4-8(10(11)12)15(16)17/h4-5,7H,2-3H2,1H3
InChIKeyUMOOWXDCJPXFSL-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.24
Rot. Bonds2

About 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole

4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole (PubChem CID 168988751) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole
PubChem CID168988751
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole
SMILESCc1nc2c(Cl)c([N+](=O)[O-])ccc2n1C1CC1
InChIInChI=1S/C11H10ClN3O2/c1-6-13-11-9(14(6)7-2-3-7)5-4-8(10(11)12)15(16)17/h4-5,7H,2-3H2,1H3
InChIKeyUMOOWXDCJPXFSL-UHFFFAOYSA-N
XLogP3.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole?
The IUPAC name of 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole (CID 168988751) is 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole.
What is the SMILES notation for 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole?
The canonical SMILES for 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole is Cc1nc2c(Cl)c([N+](=O)[O-])ccc2n1C1CC1.
What is the InChIKey of 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole?
The InChIKey is UMOOWXDCJPXFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-13-11-9(14(6)7-2-3-7)5-4-8(10(11)12)15(16)17/h4-5,7H,2-3H2,1H3.
What are the key properties of 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole?
4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole has a molecular weight of 251.67 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole is sourced from PubChem (CID 168988751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).