methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate

C14H12N2O5 — CID 67661505

IUPACmethyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(O)cc2)c([N+](=O)[O-])c1N
InChIInChI=1S/C14H12N2O5/c1-21-14(18)11-7-6-10(13(12(11)15)16(19)20)8-2-4-9(17)5-3-8/h2-7,17H,15H2,1H3
InChIKeyPYRQBDRQTGIFNW-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate

methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate (PubChem CID 67661505) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate
PubChem CID67661505
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(O)cc2)c([N+](=O)[O-])c1N
InChIInChI=1S/C14H12N2O5/c1-21-14(18)11-7-6-10(13(12(11)15)16(19)20)8-2-4-9(17)5-3-8/h2-7,17H,15H2,1H3
InChIKeyPYRQBDRQTGIFNW-UHFFFAOYSA-N
XLogP2.34
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.34
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

methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 4-(4-hydroxyphenyl)furan-3-carboxylate
CID 117223672
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate (CID 67661505) is methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate is COC(=O)c1ccc(-c2ccc(O)cc2)c([N+](=O)[O-])c1N.
What is the InChIKey of methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate?
The InChIKey is PYRQBDRQTGIFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-21-14(18)11-7-6-10(13(12(11)15)16(19)20)8-2-4-9(17)5-3-8/h2-7,17H,15H2,1H3.
What are the key properties of methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate?
methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate has a molecular weight of 288.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-hydroxyphenyl)-3-nitrobenzoate is sourced from PubChem (CID 67661505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).