6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde

C13H13BrN2O2 — CID 86676267

IUPAC6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
SMILESO=Cc1nn(C2CCCCO2)c2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-9-4-5-10-11(8-17)15-16(12(10)7-9)13-3-1-2-6-18-13/h4-5,7-8,13H,1-3,6H2
InChIKeyJISNVXJIEZYBEG-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.31
Rot. Bonds2

About 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde

6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde (PubChem CID 86676267) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
PubChem CID86676267
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
SMILESO=Cc1nn(C2CCCCO2)c2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-9-4-5-10-11(8-17)15-16(12(10)7-9)13-3-1-2-6-18-13/h4-5,7-8,13H,1-3,6H2
InChIKeyJISNVXJIEZYBEG-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde?
The IUPAC name of 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde (CID 86676267) is 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde.
What is the SMILES notation for 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde?
The canonical SMILES for 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde is O=Cc1nn(C2CCCCO2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde?
The InChIKey is JISNVXJIEZYBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-9-4-5-10-11(8-17)15-16(12(10)7-9)13-3-1-2-6-18-13/h4-5,7-8,13H,1-3,6H2.
What are the key properties of 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde?
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde has a molecular weight of 309.16 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde is sourced from PubChem (CID 86676267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).