methyl 2-bromo-4-hydroxy-3-nitrobenzoate

C8H6BrNO5 — CID 169449296

IUPACmethyl 2-bromo-4-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrNO5/c1-15-8(12)4-2-3-5(11)7(6(4)9)10(13)14/h2-3,11H,1H3
InChIKeyAZPGCIOWDFKAMP-UHFFFAOYSA-N
MW276.04 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-bromo-4-hydroxy-3-nitrobenzoate

methyl 2-bromo-4-hydroxy-3-nitrobenzoate (PubChem CID 169449296) has the molecular formula C8H6BrNO5 and a molecular weight of 276.04 g/mol. Its IUPAC name is methyl 2-bromo-4-hydroxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-hydroxy-3-nitrobenzoate
PubChem CID169449296
Molecular FormulaC8H6BrNO5
Molecular Weight276.04 g/mol
Exact Mass274.94
IUPAC Namemethyl 2-bromo-4-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H6BrNO5/c1-15-8(12)4-2-3-5(11)7(6(4)9)10(13)14/h2-3,11H,1H3
InChIKeyAZPGCIOWDFKAMP-UHFFFAOYSA-N
XLogP1.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-hydroxy-3-nitrobenzoate?
The IUPAC name of methyl 2-bromo-4-hydroxy-3-nitrobenzoate (CID 169449296) is methyl 2-bromo-4-hydroxy-3-nitrobenzoate.
What is the SMILES notation for methyl 2-bromo-4-hydroxy-3-nitrobenzoate?
The canonical SMILES for methyl 2-bromo-4-hydroxy-3-nitrobenzoate is COC(=O)c1ccc(O)c([N+](=O)[O-])c1Br.
What is the InChIKey of methyl 2-bromo-4-hydroxy-3-nitrobenzoate?
The InChIKey is AZPGCIOWDFKAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO5/c1-15-8(12)4-2-3-5(11)7(6(4)9)10(13)14/h2-3,11H,1H3.
What are the key properties of methyl 2-bromo-4-hydroxy-3-nitrobenzoate?
methyl 2-bromo-4-hydroxy-3-nitrobenzoate has a molecular weight of 276.04 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-hydroxy-3-nitrobenzoate is sourced from PubChem (CID 169449296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).