4-bromo-2-nitro-6-phenylmethoxyaniline

C13H11BrN2O3 — CID 67220959

IUPAC4-bromo-2-nitro-6-phenylmethoxyaniline
SMILESNc1c(OCc2ccccc2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-10-6-11(16(17)18)13(15)12(7-10)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
InChIKeyDFUKAZCXDQPEIR-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.52
Rot. Bonds4

About 4-bromo-2-nitro-6-phenylmethoxyaniline

4-bromo-2-nitro-6-phenylmethoxyaniline (PubChem CID 67220959) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-phenylmethoxyaniline.

Molecular Properties

Compound Name4-bromo-2-nitro-6-phenylmethoxyaniline
PubChem CID67220959
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name4-bromo-2-nitro-6-phenylmethoxyaniline
SMILESNc1c(OCc2ccccc2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-10-6-11(16(17)18)13(15)12(7-10)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
InChIKeyDFUKAZCXDQPEIR-UHFFFAOYSA-N
XLogP3.52
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-phenylmethoxyaniline?
The IUPAC name of 4-bromo-2-nitro-6-phenylmethoxyaniline (CID 67220959) is 4-bromo-2-nitro-6-phenylmethoxyaniline.
What is the SMILES notation for 4-bromo-2-nitro-6-phenylmethoxyaniline?
The canonical SMILES for 4-bromo-2-nitro-6-phenylmethoxyaniline is Nc1c(OCc2ccccc2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-6-phenylmethoxyaniline?
The InChIKey is DFUKAZCXDQPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-10-6-11(16(17)18)13(15)12(7-10)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2.
What are the key properties of 4-bromo-2-nitro-6-phenylmethoxyaniline?
4-bromo-2-nitro-6-phenylmethoxyaniline has a molecular weight of 323.15 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-phenylmethoxyaniline is sourced from PubChem (CID 67220959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).