[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine

C11H9N7O2S — CID 80925091

IUPAC[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine
SMILESNNc1cc(Sc2ncnc3nc[nH]c23)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N7O2S/c12-17-6-1-7(18(19)20)3-8(2-6)21-11-9-10(14-4-13-9)15-5-16-11/h1-5,17H,12H2,(H,13,14,15,16)
InChIKeyMUKPTMKOGQPZOQ-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.70
Rot. Bonds4

About [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine

[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine (PubChem CID 80925091) has the molecular formula C11H9N7O2S and a molecular weight of 303.31 g/mol. Its IUPAC name is [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine.

Molecular Properties

Compound Name[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine
PubChem CID80925091
Molecular FormulaC11H9N7O2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine
SMILESNNc1cc(Sc2ncnc3nc[nH]c23)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N7O2S/c12-17-6-1-7(18(19)20)3-8(2-6)21-11-9-10(14-4-13-9)15-5-16-11/h1-5,17H,12H2,(H,13,14,15,16)
InChIKeyMUKPTMKOGQPZOQ-UHFFFAOYSA-N
XLogP1.70
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-nitro-5-pyrazin-2-ylsulfanylphenyl)hydrazine
CID 80928961
[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
CID 63835316
methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
2-amino-5-(7H-purin-6-ylsulfanyl)benzamide
CID 62255044
[5-chloro-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-yl]hydrazine
CID 80922564
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 3938430
[3-nitro-5-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 166641635
[2-methyl-6-(7H-purin-6-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 80922991
[3-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-nitrophenyl]hydrazine
CID 80920032
6-(3-chlorophenyl)sulfanyl-7H-purine
CID 514793
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701

Frequently Asked Questions

What is the IUPAC name of [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine?
The IUPAC name of [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine (CID 80925091) is [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine.
What is the SMILES notation for [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine?
The canonical SMILES for [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine is NNc1cc(Sc2ncnc3nc[nH]c23)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine?
The InChIKey is MUKPTMKOGQPZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O2S/c12-17-6-1-7(18(19)20)3-8(2-6)21-11-9-10(14-4-13-9)15-5-16-11/h1-5,17H,12H2,(H,13,14,15,16).
What are the key properties of [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine?
[3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine has a molecular weight of 303.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-5-(7H-purin-6-ylsulfanyl)phenyl]hydrazine is sourced from PubChem (CID 80925091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).