4-bromoaniline

C6H6BrN — CID 7807

IUPAC4-bromoaniline
SMILESNc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKeyWDFQBORIUYODSI-UHFFFAOYSA-N
MW172.03 g/mol
LogP2.03
Rot. Bonds

About 4-bromoaniline

4-bromoaniline (PubChem CID 7807) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 4-bromoaniline.

Molecular Properties

Compound Name4-bromoaniline
PubChem CID7807
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name4-bromoaniline
SMILESNc1ccc(Br)cc1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKeyWDFQBORIUYODSI-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Aniline
CID 6115
3-Bromoaniline
CID 11562
2,4,6-Tribromoaniline
CID 8986
Benzenamine, hydrobromide (1:1)
CID 68330
4-Bromophenylhydrazine hydrochloride
CID 12157
4-Bromo-2-methylaniline
CID 11423
2-Bromoaniline
CID 11992
2,4-Dibromoaniline
CID 12004
4-Bromophenyl isothiocyanate
CID 16133
2,6-Dibromoaniline
CID 69098
4-Bromophenyl isocyanate
CID 75609
Aniline-d5
CID 123211

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline?
The IUPAC name of 4-bromoaniline (CID 7807) is 4-bromoaniline.
What is the SMILES notation for 4-bromoaniline?
The canonical SMILES for 4-bromoaniline is Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline?
The InChIKey is WDFQBORIUYODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2.
What are the key properties of 4-bromoaniline?
4-bromoaniline has a molecular weight of 172.03 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline is sourced from PubChem (CID 7807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).