methyl 4-amino-2-hydroxy-3-nitrobenzoate

C8H8N2O5 — CID 23046698

IUPACmethyl 4-amino-2-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O5/c1-15-8(12)4-2-3-5(9)6(7(4)11)10(13)14/h2-3,11H,9H2,1H3
InChIKeyUXJLVMLWHCQZGO-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.67
Rot. Bonds2

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

methyl 4-amino-2-hydroxy-3-nitrobenzoate (PubChem CID 23046698) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl 4-amino-2-hydroxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-hydroxy-3-nitrobenzoate
PubChem CID23046698
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Namemethyl 4-amino-2-hydroxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O5/c1-15-8(12)4-2-3-5(9)6(7(4)11)10(13)14/h2-3,11H,9H2,1H3
InChIKeyUXJLVMLWHCQZGO-UHFFFAOYSA-N
XLogP0.67
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate
CID 67661505
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
CID 25026688

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-hydroxy-3-nitrobenzoate?
The IUPAC name of methyl 4-amino-2-hydroxy-3-nitrobenzoate (CID 23046698) is methyl 4-amino-2-hydroxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-amino-2-hydroxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-amino-2-hydroxy-3-nitrobenzoate is COC(=O)c1ccc(N)c([N+](=O)[O-])c1O.
What is the InChIKey of methyl 4-amino-2-hydroxy-3-nitrobenzoate?
The InChIKey is UXJLVMLWHCQZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-15-8(12)4-2-3-5(9)6(7(4)11)10(13)14/h2-3,11H,9H2,1H3.
What are the key properties of methyl 4-amino-2-hydroxy-3-nitrobenzoate?
methyl 4-amino-2-hydroxy-3-nitrobenzoate has a molecular weight of 212.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-hydroxy-3-nitrobenzoate is sourced from PubChem (CID 23046698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).