1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol

C14H17N3O5 — CID 176862157

IUPAC1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol
SMILESCC(O)(O)c1cc2nn(C3CCCCO3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-14(18,19)10-7-11-9(6-12(10)17(20)21)8-16(15-11)13-4-2-3-5-22-13/h6-8,13,18-19H,2-5H2,1H3
InChIKeyXWBPXBMYTGOXOF-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.80
Rot. Bonds3

About 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol

1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol (PubChem CID 176862157) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol.

Molecular Properties

Compound Name1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol
PubChem CID176862157
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol
SMILESCC(O)(O)c1cc2nn(C3CCCCO3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-14(18,19)10-7-11-9(6-12(10)17(20)21)8-16(15-11)13-4-2-3-5-22-13/h6-8,13,18-19H,2-5H2,1H3
InChIKeyXWBPXBMYTGOXOF-UHFFFAOYSA-N
XLogP1.80
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
CID 99908932
4-nitro-1-[(2S)-oxan-2-yl]-N-[1-[(2R)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
CID 99908933
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol
CID 136609057
5-bromo-2-(oxan-2-yl)-6-propan-2-yloxyindazole
CID 155438466
N,N-dimethyl-2-[5-nitro-6-[2-(oxan-2-yl)pyrazol-3-yl]indazol-2-yl]ethanamine
CID 176718212
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893
ethane;3-methyl-6-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-2H-pyrazolo[4,3-c]pyridine
CID 177037759
4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
CID 124560472
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
CID 137377624
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
CID 174334366

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol?
The IUPAC name of 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol (CID 176862157) is 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol.
What is the SMILES notation for 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol?
The canonical SMILES for 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol is CC(O)(O)c1cc2nn(C3CCCCO3)cc2cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol?
The InChIKey is XWBPXBMYTGOXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-14(18,19)10-7-11-9(6-12(10)17(20)21)8-16(15-11)13-4-2-3-5-22-13/h6-8,13,18-19H,2-5H2,1H3.
What are the key properties of 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol?
1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol has a molecular weight of 307.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol is sourced from PubChem (CID 176862157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).