4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline

C11H15BrN2O5 — CID 126673762

IUPAC4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline
SMILESCOC(CCOc1cc(Br)cc([N+](=O)[O-])c1N)OC
InChIInChI=1S/C11H15BrN2O5/c1-17-10(18-2)3-4-19-9-6-7(12)5-8(11(9)13)14(15)16/h5-6,10H,3-4,13H2,1-2H3
InChIKeyGFHDHEIQMLDPJQ-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.33
Rot. Bonds7

About 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline

4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline (PubChem CID 126673762) has the molecular formula C11H15BrN2O5 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline
PubChem CID126673762
Molecular FormulaC11H15BrN2O5
Molecular Weight335.15 g/mol
Exact Mass334.02
IUPAC Name4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline
SMILESCOC(CCOc1cc(Br)cc([N+](=O)[O-])c1N)OC
InChIInChI=1S/C11H15BrN2O5/c1-17-10(18-2)3-4-19-9-6-7(12)5-8(11(9)13)14(15)16/h5-6,10H,3-4,13H2,1-2H3
InChIKeyGFHDHEIQMLDPJQ-UHFFFAOYSA-N
XLogP2.33
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(3,3-dimethoxypropoxy)-6-nitroaniline?
The IUPAC name of 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline (CID 126673762) is 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline?
The canonical SMILES for 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline is COC(CCOc1cc(Br)cc([N+](=O)[O-])c1N)OC.
What is the InChIKey of 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline?
The InChIKey is GFHDHEIQMLDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O5/c1-17-10(18-2)3-4-19-9-6-7(12)5-8(11(9)13)14(15)16/h5-6,10H,3-4,13H2,1-2H3.
What are the key properties of 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline?
4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline has a molecular weight of 335.15 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-dimethoxypropoxy)-6-nitroaniline is sourced from PubChem (CID 126673762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).