4-bromo-5-methoxy-2-nitroaniline

C7H7BrN2O3 — CID 10800477

IUPAC4-bromo-5-methoxy-2-nitroaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-13-7-3-5(9)6(10(11)12)2-4(7)8/h2-3H,9H2,1H3
InChIKeyJYXJPWNTXBYKMD-UHFFFAOYSA-N
MW247.05 g/mol
LogP1.95
Rot. Bonds2

About 4-bromo-5-methoxy-2-nitroaniline

4-bromo-5-methoxy-2-nitroaniline (PubChem CID 10800477) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 4-bromo-5-methoxy-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-methoxy-2-nitroaniline
PubChem CID10800477
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name4-bromo-5-methoxy-2-nitroaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-13-7-3-5(9)6(10(11)12)2-4(7)8/h2-3H,9H2,1H3
InChIKeyJYXJPWNTXBYKMD-UHFFFAOYSA-N
XLogP1.95
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.95
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-5-methoxy-2-nitroaniline?
The IUPAC name of 4-bromo-5-methoxy-2-nitroaniline (CID 10800477) is 4-bromo-5-methoxy-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-methoxy-2-nitroaniline?
The canonical SMILES for 4-bromo-5-methoxy-2-nitroaniline is COc1cc(N)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-bromo-5-methoxy-2-nitroaniline?
The InChIKey is JYXJPWNTXBYKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-13-7-3-5(9)6(10(11)12)2-4(7)8/h2-3H,9H2,1H3.
What are the key properties of 4-bromo-5-methoxy-2-nitroaniline?
4-bromo-5-methoxy-2-nitroaniline has a molecular weight of 247.05 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-2-nitroaniline is sourced from PubChem (CID 10800477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).