4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole

C13H7ClF2N4O2 — CID 139581569

IUPAC4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole
SMILESCn1c(-c2c(F)cncc2F)nc2c(Cl)c([N+](=O)[O-])ccc21
InChIInChI=1S/C13H7ClF2N4O2/c1-19-9-3-2-8(20(21)22)11(14)12(9)18-13(19)10-6(15)4-17-5-7(10)16/h2-5H,1H3
InChIKeyBPTMBWXZRQVNPJ-UHFFFAOYSA-N
MW324.67 g/mol
LogP3.48
Rot. Bonds2

About 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole

4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole (PubChem CID 139581569) has the molecular formula C13H7ClF2N4O2 and a molecular weight of 324.67 g/mol. Its IUPAC name is 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole
PubChem CID139581569
Molecular FormulaC13H7ClF2N4O2
Molecular Weight324.67 g/mol
Exact Mass324.02
IUPAC Name4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole
SMILESCn1c(-c2c(F)cncc2F)nc2c(Cl)c([N+](=O)[O-])ccc21
InChIInChI=1S/C13H7ClF2N4O2/c1-19-9-3-2-8(20(21)22)11(14)12(9)18-13(19)10-6(15)4-17-5-7(10)16/h2-5H,1H3
InChIKeyBPTMBWXZRQVNPJ-UHFFFAOYSA-N
XLogP3.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-1,4-dimethyl-5-nitrobenzimidazole
CID 168827001
4-chloro-1-cyclopropyl-2-methyl-5-nitrobenzimidazole
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CID 13251509
6-chloro-2-(2,6-difluorophenyl)-3-nitropyridine
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2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
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CID 46877419
5,6-dichloro-1-methyl-2-(2-nitrophenyl)benzimidazole
CID 134103285
2-(4-chloro-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 141387354
3-chloro-5-fluoro-4-nitropyridine
CID 131211572
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
CID 63231932
5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
CID 170748351

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole?
The IUPAC name of 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole (CID 139581569) is 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole.
What is the SMILES notation for 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole?
The canonical SMILES for 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole is Cn1c(-c2c(F)cncc2F)nc2c(Cl)c([N+](=O)[O-])ccc21.
What is the InChIKey of 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole?
The InChIKey is BPTMBWXZRQVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N4O2/c1-19-9-3-2-8(20(21)22)11(14)12(9)18-13(19)10-6(15)4-17-5-7(10)16/h2-5H,1H3.
What are the key properties of 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole?
4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole has a molecular weight of 324.67 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-difluoro-4-pyridinyl)-1-methyl-5-nitrobenzimidazole is sourced from PubChem (CID 139581569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).