2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol

C14H12Br2N2O8 — CID 159971508

IUPAC2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol
SMILESCOc1c(Br)cc([N+](=O)[O-])c(O)c1Br.COc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C7H5Br2NO4.C7H7NO4/c1-14-7-3(8)2-4(10(12)13)6(11)5(7)9;1-12-5-2-3-6(8(10)11)7(9)4-5/h2,11H,1H3;2-4,9H,1H3
InChIKeyOEPJUZHAQFMQMC-UHFFFAOYSA-N
MW496.06 g/mol
LogP4.14
Rot. Bonds4

About 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol

2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol (PubChem CID 159971508) has the molecular formula C14H12Br2N2O8 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol.

Molecular Properties

Compound Name2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol
PubChem CID159971508
Molecular FormulaC14H12Br2N2O8
Molecular Weight496.06 g/mol
Exact Mass493.90
IUPAC Name2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol
SMILESCOc1c(Br)cc([N+](=O)[O-])c(O)c1Br.COc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C7H5Br2NO4.C7H7NO4/c1-14-7-3(8)2-4(10(12)13)6(11)5(7)9;1-12-5-2-3-6(8(10)11)7(9)4-5/h2,11H,1H3;2-4,9H,1H3
InChIKeyOEPJUZHAQFMQMC-UHFFFAOYSA-N
XLogP4.14
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol?
The IUPAC name of 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol (CID 159971508) is 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol.
What is the SMILES notation for 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol?
The canonical SMILES for 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol is COc1c(Br)cc([N+](=O)[O-])c(O)c1Br.COc1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol?
The InChIKey is OEPJUZHAQFMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO4.C7H7NO4/c1-14-7-3(8)2-4(10(12)13)6(11)5(7)9;1-12-5-2-3-6(8(10)11)7(9)4-5/h2,11H,1H3;2-4,9H,1H3.
What are the key properties of 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol?
2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol has a molecular weight of 496.06 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-methoxy-6-nitrophenol;5-methoxy-2-nitrophenol is sourced from PubChem (CID 159971508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).