2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole

C13H17N3O5S — CID 137377624

IUPAC2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
SMILESCOc1cc2nn(C3CCS(O)(O)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-21-13-7-11-9(6-12(13)16(17)18)8-15(14-11)10-2-4-22(19,20)5-3-10/h6-8,10,19-20H,2-5H2,1H3
InChIKeyFSOPTMDNXJTCKP-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.04
Rot. Bonds3

About 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole

2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole (PubChem CID 137377624) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole.

Molecular Properties

Compound Name2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
PubChem CID137377624
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
SMILESCOc1cc2nn(C3CCS(O)(O)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-21-13-7-11-9(6-12(13)16(17)18)8-15(14-11)10-2-4-22(19,20)5-3-10/h6-8,10,19-20H,2-5H2,1H3
InChIKeyFSOPTMDNXJTCKP-UHFFFAOYSA-N
XLogP3.04
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
9-[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 172805725
4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol
CID 165162318
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910
6-methoxy-2-(4-methylcyclohexyl)indazol-5-amine
CID 170092685
4-(6-ethenyl-5-nitroindazol-2-yl)cyclohexane-1-carboxylic acid
CID 176652685
3-(5-bromo-6-methoxyindazol-2-yl)azetidine-1-carboxylic acid
CID 170573068
N-[6-methoxy-2-(oxan-4-yl)indazol-5-yl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 137377583
5-bromo-6-methoxy-2-piperidin-4-ylindazole
CID 170334625
[4-(5-amino-6-methoxyindazol-2-yl)cyclohexyl]methanol
CID 155437469
[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol
CID 168854206
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole?
The IUPAC name of 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole (CID 137377624) is 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole.
What is the SMILES notation for 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole?
The canonical SMILES for 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole is COc1cc2nn(C3CCS(O)(O)CC3)cc2cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole?
The InChIKey is FSOPTMDNXJTCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-21-13-7-11-9(6-12(13)16(17)18)8-15(14-11)10-2-4-22(19,20)5-3-10/h6-8,10,19-20H,2-5H2,1H3.
What are the key properties of 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole?
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole has a molecular weight of 327.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole is sourced from PubChem (CID 137377624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).