methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate

C16H13NO7 — CID 11566140

IUPACmethyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
SMILESCOC(=O)c1cc(O)ccc1C(=O)Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO7/c1-24-16(21)13-8-11(19)2-4-12(13)15(20)7-9-6-10(18)3-5-14(9)17(22)23/h2-6,8,18-19H,7H2,1H3
InChIKeyVZKPDLLBESBFFK-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.22
Rot. Bonds5

About methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate

methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate (PubChem CID 11566140) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
PubChem CID11566140
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Namemethyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
SMILESCOC(=O)c1cc(O)ccc1C(=O)Cc1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO7/c1-24-16(21)13-8-11(19)2-4-12(13)15(20)7-9-6-10(18)3-5-14(9)17(22)23/h2-6,8,18-19H,7H2,1H3
InChIKeyVZKPDLLBESBFFK-UHFFFAOYSA-N
XLogP2.22
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-hydroxy-2-nitrobenzoate
CID 12922678
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
3-(chloromethyl)-4-nitrophenol
CID 15065078
methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
CID 102741632
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate?
The IUPAC name of methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate (CID 11566140) is methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate.
What is the SMILES notation for methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate?
The canonical SMILES for methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate is COC(=O)c1cc(O)ccc1C(=O)Cc1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate?
The InChIKey is VZKPDLLBESBFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-24-16(21)13-8-11(19)2-4-12(13)15(20)7-9-6-10(18)3-5-14(9)17(22)23/h2-6,8,18-19H,7H2,1H3.
What are the key properties of methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate?
methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate has a molecular weight of 331.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate is sourced from PubChem (CID 11566140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).