6-bromo-4-iodo-1H-indazole-3-carbonitrile

C8H3BrIN3 — CID 24728127

IUPAC6-bromo-4-iodo-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2cc(Br)cc(I)c12
InChIInChI=1S/C8H3BrIN3/c9-4-1-5(10)8-6(2-4)12-13-7(8)3-11/h1-2H,(H,12,13)
InChIKeyAGZMPWDLSZZQNS-UHFFFAOYSA-N
MW347.94 g/mol
LogP2.80
Rot. Bonds

About 6-bromo-4-iodo-1H-indazole-3-carbonitrile

6-bromo-4-iodo-1H-indazole-3-carbonitrile (PubChem CID 24728127) has the molecular formula C8H3BrIN3 and a molecular weight of 347.94 g/mol. Its IUPAC name is 6-bromo-4-iodo-1H-indazole-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-iodo-1H-indazole-3-carbonitrile
PubChem CID24728127
Molecular FormulaC8H3BrIN3
Molecular Weight347.94 g/mol
Exact Mass346.86
IUPAC Name6-bromo-4-iodo-1H-indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2cc(Br)cc(I)c12
InChIInChI=1S/C8H3BrIN3/c9-4-1-5(10)8-6(2-4)12-13-7(8)3-11/h1-2H,(H,12,13)
InChIKeyAGZMPWDLSZZQNS-UHFFFAOYSA-N
XLogP2.80
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-iodo-1H-indazole-3-carbonitrile?
The IUPAC name of 6-bromo-4-iodo-1H-indazole-3-carbonitrile (CID 24728127) is 6-bromo-4-iodo-1H-indazole-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-iodo-1H-indazole-3-carbonitrile?
The canonical SMILES for 6-bromo-4-iodo-1H-indazole-3-carbonitrile is N#Cc1n[nH]c2cc(Br)cc(I)c12.
What is the InChIKey of 6-bromo-4-iodo-1H-indazole-3-carbonitrile?
The InChIKey is AGZMPWDLSZZQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrIN3/c9-4-1-5(10)8-6(2-4)12-13-7(8)3-11/h1-2H,(H,12,13).
What are the key properties of 6-bromo-4-iodo-1H-indazole-3-carbonitrile?
6-bromo-4-iodo-1H-indazole-3-carbonitrile has a molecular weight of 347.94 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-iodo-1H-indazole-3-carbonitrile is sourced from PubChem (CID 24728127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).