2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole

C10H8ClN3O2S — CID 12965449

IUPAC2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc(Cl)n2C1CSC1
InChIInChI=1S/C10H8ClN3O2S/c11-10-12-8-3-6(14(15)16)1-2-9(8)13(10)7-4-17-5-7/h1-3,7H,4-5H2
InChIKeyRZXBMTFEDSZDEZ-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.89
Rot. Bonds2

About 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole

2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole (PubChem CID 12965449) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole
PubChem CID12965449
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)nc(Cl)n2C1CSC1
InChIInChI=1S/C10H8ClN3O2S/c11-10-12-8-3-6(14(15)16)1-2-9(8)13(10)7-4-17-5-7/h1-3,7H,4-5H2
InChIKeyRZXBMTFEDSZDEZ-UHFFFAOYSA-N
XLogP2.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.89
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

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CID 83842368
(3R)-3-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-5-nitrobenzimidazol-1-yl]thiolane 1,1-dioxide
CID 27126896
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1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
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3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
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1-cyclohexyl-5-nitroindole-2-thiol
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2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole
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CID 2972009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole?
The IUPAC name of 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole (CID 12965449) is 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole.
What is the SMILES notation for 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole?
The canonical SMILES for 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole is O=[N+]([O-])c1ccc2c(c1)nc(Cl)n2C1CSC1.
What is the InChIKey of 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole?
The InChIKey is RZXBMTFEDSZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-10-12-8-3-6(14(15)16)1-2-9(8)13(10)7-4-17-5-7/h1-3,7H,4-5H2.
What are the key properties of 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole?
2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole has a molecular weight of 269.71 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-1-(thietan-3-yl)benzimidazole is sourced from PubChem (CID 12965449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).