methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate

C15H11NO7 — CID 44601041

IUPACmethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
SMILESCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H11NO7/c1-23-15(20)9-7-10(17)14(19)12(16(21)22)11(9)13(18)8-5-3-2-4-6-8/h2-7,17,19H,1H3
InChIKeyYKRRGQLTVUXJMW-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate

methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate (PubChem CID 44601041) has the molecular formula C15H11NO7 and a molecular weight of 317.25 g/mol. Its IUPAC name is methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
PubChem CID44601041
Molecular FormulaC15H11NO7
Molecular Weight317.25 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
SMILESCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H11NO7/c1-23-15(20)9-7-10(17)14(19)12(16(21)22)11(9)13(18)8-5-3-2-4-6-8/h2-7,17,19H,1H3
InChIKeyYKRRGQLTVUXJMW-UHFFFAOYSA-N
XLogP2.02
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The IUPAC name of methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate (CID 44601041) is methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate.
What is the SMILES notation for methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The canonical SMILES for methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate is COC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The InChIKey is YKRRGQLTVUXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO7/c1-23-15(20)9-7-10(17)14(19)12(16(21)22)11(9)13(18)8-5-3-2-4-6-8/h2-7,17,19H,1H3.
What are the key properties of methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate has a molecular weight of 317.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate is sourced from PubChem (CID 44601041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).