ethyl 5-bromo-2-hydroxy-3-nitrobenzoate

C9H8BrNO5 — CID 59497386

IUPACethyl 5-bromo-2-hydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8BrNO5/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)11(14)15/h3-4,12H,2H2,1H3
InChIKeySNQAPIZRHVIGJD-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.24
Rot. Bonds3

About ethyl 5-bromo-2-hydroxy-3-nitrobenzoate

ethyl 5-bromo-2-hydroxy-3-nitrobenzoate (PubChem CID 59497386) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is ethyl 5-bromo-2-hydroxy-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-hydroxy-3-nitrobenzoate
PubChem CID59497386
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Nameethyl 5-bromo-2-hydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8BrNO5/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)11(14)15/h3-4,12H,2H2,1H3
InChIKeySNQAPIZRHVIGJD-UHFFFAOYSA-N
XLogP2.24
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.24
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

ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
CID 142563875
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-hydroxy-3-nitrobenzoate?
The IUPAC name of ethyl 5-bromo-2-hydroxy-3-nitrobenzoate (CID 59497386) is ethyl 5-bromo-2-hydroxy-3-nitrobenzoate.
What is the SMILES notation for ethyl 5-bromo-2-hydroxy-3-nitrobenzoate?
The canonical SMILES for ethyl 5-bromo-2-hydroxy-3-nitrobenzoate is CCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 5-bromo-2-hydroxy-3-nitrobenzoate?
The InChIKey is SNQAPIZRHVIGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-2-16-9(13)6-3-5(10)4-7(8(6)12)11(14)15/h3-4,12H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-hydroxy-3-nitrobenzoate?
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate has a molecular weight of 290.07 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-hydroxy-3-nitrobenzoate is sourced from PubChem (CID 59497386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).