N-(2-bromophenyl)-3-chloro-2-nitroaniline

C12H8BrClN2O2 — CID 104838746

IUPACN-(2-bromophenyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1Br
InChIInChI=1S/C12H8BrClN2O2/c13-8-4-1-2-6-10(8)15-11-7-3-5-9(14)12(11)16(17)18/h1-7,15H
InChIKeyINQISYRAGRLWEE-UHFFFAOYSA-N
MW327.56 g/mol
LogP4.75
Rot. Bonds3

About N-(2-bromophenyl)-3-chloro-2-nitroaniline

N-(2-bromophenyl)-3-chloro-2-nitroaniline (PubChem CID 104838746) has the molecular formula C12H8BrClN2O2 and a molecular weight of 327.56 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-chloro-2-nitroaniline
PubChem CID104838746
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.56 g/mol
Exact Mass325.95
IUPAC NameN-(2-bromophenyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1Br
InChIInChI=1S/C12H8BrClN2O2/c13-8-4-1-2-6-10(8)15-11-7-3-5-9(14)12(11)16(17)18/h1-7,15H
InChIKeyINQISYRAGRLWEE-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
CID 114262297
1-(4-bromo-3-chloro-2-nitrophenyl)-2-(3-chloro-2-nitrophenyl)hydrazine
CID 170430604
3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
CID 104838704
N-(2-bromophenyl)-2-chloroaniline
CID 14022259
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-chloro-2-nitroaniline?
The IUPAC name of N-(2-bromophenyl)-3-chloro-2-nitroaniline (CID 104838746) is N-(2-bromophenyl)-3-chloro-2-nitroaniline.
What is the SMILES notation for N-(2-bromophenyl)-3-chloro-2-nitroaniline?
The canonical SMILES for N-(2-bromophenyl)-3-chloro-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-3-chloro-2-nitroaniline?
The InChIKey is INQISYRAGRLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2/c13-8-4-1-2-6-10(8)15-11-7-3-5-9(14)12(11)16(17)18/h1-7,15H.
What are the key properties of N-(2-bromophenyl)-3-chloro-2-nitroaniline?
N-(2-bromophenyl)-3-chloro-2-nitroaniline has a molecular weight of 327.56 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-chloro-2-nitroaniline is sourced from PubChem (CID 104838746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).