3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde

C11H10BrClN2O2 — CID 89087671

IUPAC3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde
SMILESO=Cc1cc(Cl)c2c(Br)nn(CCCO)c2c1
InChIInChI=1S/C11H10BrClN2O2/c12-11-10-8(13)4-7(6-17)5-9(10)15(14-11)2-1-3-16/h4-6,16H,1-3H2
InChIKeyGISJLUSDIFLAJO-UHFFFAOYSA-N
MW317.57 g/mol
LogP2.65
Rot. Bonds4

About 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde

3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde (PubChem CID 89087671) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde
PubChem CID89087671
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde
SMILESO=Cc1cc(Cl)c2c(Br)nn(CCCO)c2c1
InChIInChI=1S/C11H10BrClN2O2/c12-11-10-8(13)4-7(6-17)5-9(10)15(14-11)2-1-3-16/h4-6,16H,1-3H2
InChIKeyGISJLUSDIFLAJO-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
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 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde?
The IUPAC name of 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde (CID 89087671) is 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde.
What is the SMILES notation for 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde?
The canonical SMILES for 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde is O=Cc1cc(Cl)c2c(Br)nn(CCCO)c2c1.
What is the InChIKey of 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde?
The InChIKey is GISJLUSDIFLAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2/c12-11-10-8(13)4-7(6-17)5-9(10)15(14-11)2-1-3-16/h4-6,16H,1-3H2.
What are the key properties of 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde?
3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde has a molecular weight of 317.57 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-1-(3-hydroxypropyl)indazole-6-carbaldehyde is sourced from PubChem (CID 89087671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).