3-bromoaniline

C6H6BrN — CID 11562

IUPAC3-bromoaniline
SMILESNc1cccc(Br)c1
InChIInChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyDHYHYLGCQVVLOQ-UHFFFAOYSA-N
MW172.03 g/mol
LogP2.03
Rot. Bonds

About 3-bromoaniline

3-bromoaniline (PubChem CID 11562) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 3-bromoaniline.

Molecular Properties

Compound Name3-bromoaniline
PubChem CID11562
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name3-bromoaniline
SMILESNc1cccc(Br)c1
InChIInChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyDHYHYLGCQVVLOQ-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
4-Bromoaniline
CID 7807
Benzenamine, 3-bromo-4-methyl-
CID 82187
Benzenamine, hydrobromide (1:1)
CID 68330
2-Bromoaniline
CID 11992
2,4-Dibromoaniline
CID 12004
2,6-Dibromoaniline
CID 69098
Aniline-d5
CID 123211
3-Bromo-o-toluidine
CID 123538
2-Bromo-4-fluoroaniline
CID 242873
4-Bromo-2,6-difluoroaniline
CID 610191
5-Bromo-2-fluoroaniline
CID 2769407

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline?
The IUPAC name of 3-bromoaniline (CID 11562) is 3-bromoaniline.
What is the SMILES notation for 3-bromoaniline?
The canonical SMILES for 3-bromoaniline is Nc1cccc(Br)c1.
What is the InChIKey of 3-bromoaniline?
The InChIKey is DHYHYLGCQVVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2.
What are the key properties of 3-bromoaniline?
3-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 3-bromoaniline is sourced from PubChem (CID 11562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).