3,4-diamino-5-bromobenzonitrile

C7H6BrN3 — CID 71651816

IUPAC3,4-diamino-5-bromobenzonitrile
SMILESN#Cc1cc(N)c(N)c(Br)c1
InChIInChI=1S/C7H6BrN3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2H,10-11H2
InChIKeyLIULHHPOZZYTJR-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.49
Rot. Bonds

About 3,4-diamino-5-bromobenzonitrile

3,4-diamino-5-bromobenzonitrile (PubChem CID 71651816) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 3,4-diamino-5-bromobenzonitrile.

Molecular Properties

Compound Name3,4-diamino-5-bromobenzonitrile
PubChem CID71651816
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name3,4-diamino-5-bromobenzonitrile
SMILESN#Cc1cc(N)c(N)c(Br)c1
InChIInChI=1S/C7H6BrN3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2H,10-11H2
InChIKeyLIULHHPOZZYTJR-UHFFFAOYSA-N
XLogP1.49
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-bromobenzonitrile?
The IUPAC name of 3,4-diamino-5-bromobenzonitrile (CID 71651816) is 3,4-diamino-5-bromobenzonitrile.
What is the SMILES notation for 3,4-diamino-5-bromobenzonitrile?
The canonical SMILES for 3,4-diamino-5-bromobenzonitrile is N#Cc1cc(N)c(N)c(Br)c1.
What is the InChIKey of 3,4-diamino-5-bromobenzonitrile?
The InChIKey is LIULHHPOZZYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2H,10-11H2.
What are the key properties of 3,4-diamino-5-bromobenzonitrile?
3,4-diamino-5-bromobenzonitrile has a molecular weight of 212.05 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-bromobenzonitrile is sourced from PubChem (CID 71651816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).