2-amino-3-bromo-6-iodobenzonitrile

C7H4BrIN2 — CID 82014648

IUPAC2-amino-3-bromo-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(Br)c1N
InChIInChI=1S/C7H4BrIN2/c8-5-1-2-6(9)4(3-10)7(5)11/h1-2H,11H2
InChIKeyBOQONQHRSMFMIE-UHFFFAOYSA-N
MW322.93 g/mol
LogP2.51
Rot. Bonds

About 2-amino-3-bromo-6-iodobenzonitrile

2-amino-3-bromo-6-iodobenzonitrile (PubChem CID 82014648) has the molecular formula C7H4BrIN2 and a molecular weight of 322.93 g/mol. Its IUPAC name is 2-amino-3-bromo-6-iodobenzonitrile.

Molecular Properties

Compound Name2-amino-3-bromo-6-iodobenzonitrile
PubChem CID82014648
Molecular FormulaC7H4BrIN2
Molecular Weight322.93 g/mol
Exact Mass321.86
IUPAC Name2-amino-3-bromo-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(Br)c1N
InChIInChI=1S/C7H4BrIN2/c8-5-1-2-6(9)4(3-10)7(5)11/h1-2H,11H2
InChIKeyBOQONQHRSMFMIE-UHFFFAOYSA-N
XLogP2.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.93
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-6-iodobenzonitrile?
The IUPAC name of 2-amino-3-bromo-6-iodobenzonitrile (CID 82014648) is 2-amino-3-bromo-6-iodobenzonitrile.
What is the SMILES notation for 2-amino-3-bromo-6-iodobenzonitrile?
The canonical SMILES for 2-amino-3-bromo-6-iodobenzonitrile is N#Cc1c(I)ccc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-6-iodobenzonitrile?
The InChIKey is BOQONQHRSMFMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrIN2/c8-5-1-2-6(9)4(3-10)7(5)11/h1-2H,11H2.
What are the key properties of 2-amino-3-bromo-6-iodobenzonitrile?
2-amino-3-bromo-6-iodobenzonitrile has a molecular weight of 322.93 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-6-iodobenzonitrile is sourced from PubChem (CID 82014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).