N-bromo-4-nitroaniline

C6H5BrN2O2 — CID 54285277

IUPACN-bromo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NBr)cc1
InChIInChI=1S/C6H5BrN2O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H
InChIKeyRTQPWAMKFSLHMT-UHFFFAOYSA-N
MW217.02 g/mol
LogP2.32
Rot. Bonds2

About N-bromo-4-nitroaniline

N-bromo-4-nitroaniline (PubChem CID 54285277) has the molecular formula C6H5BrN2O2 and a molecular weight of 217.02 g/mol. Its IUPAC name is N-bromo-4-nitroaniline.

Molecular Properties

Compound NameN-bromo-4-nitroaniline
PubChem CID54285277
Molecular FormulaC6H5BrN2O2
Molecular Weight217.02 g/mol
Exact Mass215.95
IUPAC NameN-bromo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NBr)cc1
InChIInChI=1S/C6H5BrN2O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H
InChIKeyRTQPWAMKFSLHMT-UHFFFAOYSA-N
XLogP2.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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

N-methylsulfanyl-4-nitroaniline
CID 12865053
CID 59711141
CID 59711141
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-(4-nitrophenyl)-2-propan-2-ylhydrazine
CID 101164865
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
1-bromo-4-nitrobenzene;ethane
CID 91498714
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858

Frequently Asked Questions

What is the IUPAC name of N-bromo-4-nitroaniline?
The IUPAC name of N-bromo-4-nitroaniline (CID 54285277) is N-bromo-4-nitroaniline.
What is the SMILES notation for N-bromo-4-nitroaniline?
The canonical SMILES for N-bromo-4-nitroaniline is O=[N+]([O-])c1ccc(NBr)cc1.
What is the InChIKey of N-bromo-4-nitroaniline?
The InChIKey is RTQPWAMKFSLHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H.
What are the key properties of N-bromo-4-nitroaniline?
N-bromo-4-nitroaniline has a molecular weight of 217.02 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-4-nitroaniline is sourced from PubChem (CID 54285277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).