5-(2-bromo-3-nitrophenoxy)-2-nitroaniline

C12H8BrN3O5 — CID 106752110

IUPAC5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
SMILESNc1cc(Oc2cccc([N+](=O)[O-])c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN3O5/c13-12-10(16(19)20)2-1-3-11(12)21-7-4-5-9(15(17)18)8(14)6-7/h1-6H,14H2
InChIKeyOVNFHYLUMLLQMT-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.64
Rot. Bonds4

About 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline

5-(2-bromo-3-nitrophenoxy)-2-nitroaniline (PubChem CID 106752110) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline.

Molecular Properties

Compound Name5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
PubChem CID106752110
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
SMILESNc1cc(Oc2cccc([N+](=O)[O-])c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN3O5/c13-12-10(16(19)20)2-1-3-11(12)21-7-4-5-9(15(17)18)8(14)6-7/h1-6H,14H2
InChIKeyOVNFHYLUMLLQMT-UHFFFAOYSA-N
XLogP3.64
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline?
The IUPAC name of 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline (CID 106752110) is 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline.
What is the SMILES notation for 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline?
The canonical SMILES for 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline is Nc1cc(Oc2cccc([N+](=O)[O-])c2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline?
The InChIKey is OVNFHYLUMLLQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-12-10(16(19)20)2-1-3-11(12)21-7-4-5-9(15(17)18)8(14)6-7/h1-6H,14H2.
What are the key properties of 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline?
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline has a molecular weight of 354.12 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-nitrophenoxy)-2-nitroaniline is sourced from PubChem (CID 106752110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).