2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine

C9H8N4O2S — CID 10331662

IUPAC2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2cnc[nH]2)nc1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-1-2-9(11-4-8)16-5-7-3-10-6-12-7/h1-4,6H,5H2,(H,10,12)
InChIKeyAYCCHKHRXVVMGA-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.01
Rot. Bonds4

About 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine

2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine (PubChem CID 10331662) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine
PubChem CID10331662
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2cnc[nH]2)nc1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-1-2-9(11-4-8)16-5-7-3-10-6-12-7/h1-4,6H,5H2,(H,10,12)
InChIKeyAYCCHKHRXVVMGA-UHFFFAOYSA-N
XLogP2.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
5-nitro-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyridine
CID 97177883
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
CID 123465261
(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 155292894
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
CID 71635756

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine?
The IUPAC name of 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine (CID 10331662) is 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine is O=[N+]([O-])c1ccc(SCc2cnc[nH]2)nc1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine?
The InChIKey is AYCCHKHRXVVMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-13(15)8-1-2-9(11-4-8)16-5-7-3-10-6-12-7/h1-4,6H,5H2,(H,10,12).
What are the key properties of 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine?
2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine has a molecular weight of 236.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine is sourced from PubChem (CID 10331662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).