4-bromo-2-nitrobenzene-1,3-diamine

C6H6BrN3O2 — CID 75365891

IUPAC4-bromo-2-nitrobenzene-1,3-diamine
SMILESNc1ccc(Br)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H6BrN3O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,8-9H2
InChIKeyAETWZHQHNSBJHG-UHFFFAOYSA-N
MW232.04 g/mol
LogP1.52
Rot. Bonds1

About 4-bromo-2-nitrobenzene-1,3-diamine

4-bromo-2-nitrobenzene-1,3-diamine (PubChem CID 75365891) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is 4-bromo-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name4-bromo-2-nitrobenzene-1,3-diamine
PubChem CID75365891
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name4-bromo-2-nitrobenzene-1,3-diamine
SMILESNc1ccc(Br)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H6BrN3O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,8-9H2
InChIKeyAETWZHQHNSBJHG-UHFFFAOYSA-N
XLogP1.52
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-methyl-2-nitroaniline
CID 84726344
5-bromo-1-nitronaphthalen-2-amine
CID 10801757
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
1,2,4-tribromo-3-nitrobenzene
CID 118837685
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
3,6-dibromobenzene-1,2-diamine
CID 159857959
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
CID 90467879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitrobenzene-1,3-diamine?
The IUPAC name of 4-bromo-2-nitrobenzene-1,3-diamine (CID 75365891) is 4-bromo-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 4-bromo-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 4-bromo-2-nitrobenzene-1,3-diamine is Nc1ccc(Br)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitrobenzene-1,3-diamine?
The InChIKey is AETWZHQHNSBJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,8-9H2.
What are the key properties of 4-bromo-2-nitrobenzene-1,3-diamine?
4-bromo-2-nitrobenzene-1,3-diamine has a molecular weight of 232.04 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 75365891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).