3-bromo-4-(isocyanatomethyl)-2H-indazole

C9H6BrN3O — CID 117383049

IUPAC3-bromo-4-(isocyanatomethyl)-2H-indazole
SMILESO=C=NCc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C9H6BrN3O/c10-9-8-6(4-11-5-14)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13)
InChIKeyKZRAXMUPHOLCJD-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.16
Rot. Bonds2

About 3-bromo-4-(isocyanatomethyl)-2H-indazole

3-bromo-4-(isocyanatomethyl)-2H-indazole (PubChem CID 117383049) has the molecular formula C9H6BrN3O and a molecular weight of 252.07 g/mol. Its IUPAC name is 3-bromo-4-(isocyanatomethyl)-2H-indazole.

Molecular Properties

Compound Name3-bromo-4-(isocyanatomethyl)-2H-indazole
PubChem CID117383049
Molecular FormulaC9H6BrN3O
Molecular Weight252.07 g/mol
Exact Mass250.97
IUPAC Name3-bromo-4-(isocyanatomethyl)-2H-indazole
SMILESO=C=NCc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C9H6BrN3O/c10-9-8-6(4-11-5-14)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13)
InChIKeyKZRAXMUPHOLCJD-UHFFFAOYSA-N
XLogP2.16
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(isocyanatomethyl)-2H-indazole?
The IUPAC name of 3-bromo-4-(isocyanatomethyl)-2H-indazole (CID 117383049) is 3-bromo-4-(isocyanatomethyl)-2H-indazole.
What is the SMILES notation for 3-bromo-4-(isocyanatomethyl)-2H-indazole?
The canonical SMILES for 3-bromo-4-(isocyanatomethyl)-2H-indazole is O=C=NCc1cccc2n[nH]c(Br)c12.
What is the InChIKey of 3-bromo-4-(isocyanatomethyl)-2H-indazole?
The InChIKey is KZRAXMUPHOLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O/c10-9-8-6(4-11-5-14)2-1-3-7(8)12-13-9/h1-3H,4H2,(H,12,13).
What are the key properties of 3-bromo-4-(isocyanatomethyl)-2H-indazole?
3-bromo-4-(isocyanatomethyl)-2H-indazole has a molecular weight of 252.07 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(isocyanatomethyl)-2H-indazole is sourced from PubChem (CID 117383049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).