5-(5-bromo-2-methylphenoxy)-2-nitroaniline

C13H11BrN2O3 — CID 107287356

IUPAC5-(5-bromo-2-methylphenoxy)-2-nitroaniline
SMILESCc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-3-9(14)6-13(8)19-10-4-5-12(16(17)18)11(15)7-10/h2-7H,15H2,1H3
InChIKeyALHDWGHGIDSBAM-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.04
Rot. Bonds3

About 5-(5-bromo-2-methylphenoxy)-2-nitroaniline

5-(5-bromo-2-methylphenoxy)-2-nitroaniline (PubChem CID 107287356) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenoxy)-2-nitroaniline
PubChem CID107287356
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name5-(5-bromo-2-methylphenoxy)-2-nitroaniline
SMILESCc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H11BrN2O3/c1-8-2-3-9(14)6-13(8)19-10-4-5-12(16(17)18)11(15)7-10/h2-7H,15H2,1H3
InChIKeyALHDWGHGIDSBAM-UHFFFAOYSA-N
XLogP4.04
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
5-bromo-2-nitroaniline;methane
CID 139511978
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenoxy)-2-nitroaniline?
The IUPAC name of 5-(5-bromo-2-methylphenoxy)-2-nitroaniline (CID 107287356) is 5-(5-bromo-2-methylphenoxy)-2-nitroaniline.
What is the SMILES notation for 5-(5-bromo-2-methylphenoxy)-2-nitroaniline?
The canonical SMILES for 5-(5-bromo-2-methylphenoxy)-2-nitroaniline is Cc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-(5-bromo-2-methylphenoxy)-2-nitroaniline?
The InChIKey is ALHDWGHGIDSBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-8-2-3-9(14)6-13(8)19-10-4-5-12(16(17)18)11(15)7-10/h2-7H,15H2,1H3.
What are the key properties of 5-(5-bromo-2-methylphenoxy)-2-nitroaniline?
5-(5-bromo-2-methylphenoxy)-2-nitroaniline has a molecular weight of 323.15 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenoxy)-2-nitroaniline is sourced from PubChem (CID 107287356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).