2-bromoaniline

C12H12Br2N2 — CID 162048621

IUPAC2-bromoaniline
SMILESNc1ccccc1Br.Nc1ccccc1Br
InChIInChI=1S/2C6H6BrN/c2*7-5-3-1-2-4-6(5)8/h2*1-4H,8H2
InChIKeyYYGBIEDLJYZZQY-UHFFFAOYSA-N
MW344.05 g/mol
LogP4.06
Rot. Bonds

About 2-bromoaniline

2-bromoaniline (PubChem CID 162048621) has the molecular formula C12H12Br2N2 and a molecular weight of 344.05 g/mol. Its IUPAC name is 2-bromoaniline.

Molecular Properties

Compound Name2-bromoaniline
PubChem CID162048621
Molecular FormulaC12H12Br2N2
Molecular Weight344.05 g/mol
Exact Mass341.94
IUPAC Name2-bromoaniline
SMILESNc1ccccc1Br.Nc1ccccc1Br
InChIInChI=1S/2C6H6BrN/c2*7-5-3-1-2-4-6(5)8/h2*1-4H,8H2
InChIKeyYYGBIEDLJYZZQY-UHFFFAOYSA-N
XLogP4.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.05
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-aminophenol;2-bromoaniline
CID 159371266
2-bromo-N,N-dideuterioaniline
CID 131852232
2-(2-amino-6-bromophenyl)-3-bromoaniline
CID 14024662
2,3-dibromoaniline;hydrochloride
CID 140969535
benzene-1,2-diamine;tetrahydrofluoride
CID 174941051
benzene-1,2-diamine;zinc
CID 70562194
5-(2-aminophenyl)-2-bromoaniline
CID 102241446
2-[4-(2-bromophenyl)piperazin-1-yl]aniline
CID 117013639
CID 175145864
CID 175145864
3-bromo-2-thionitrosoaniline
CID 147075199
2-(2-amino-6-bromophenyl)-3-chloroaniline
CID 155477567
2-amino-6-bromobenzoic acid
CID 10560649

Frequently Asked Questions

What is the IUPAC name of 2-bromoaniline?
The IUPAC name of 2-bromoaniline (CID 162048621) is 2-bromoaniline.
What is the SMILES notation for 2-bromoaniline?
The canonical SMILES for 2-bromoaniline is Nc1ccccc1Br.Nc1ccccc1Br.
What is the InChIKey of 2-bromoaniline?
The InChIKey is YYGBIEDLJYZZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6BrN/c2*7-5-3-1-2-4-6(5)8/h2*1-4H,8H2.
What are the key properties of 2-bromoaniline?
2-bromoaniline has a molecular weight of 344.05 g/mol, XLogP of 4.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoaniline is sourced from PubChem (CID 162048621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).