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

C16H13NO7 — CID 44601040

IUPACethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C16H13NO7/c1-2-24-16(21)10-8-11(18)15(20)13(17(22)23)12(10)14(19)9-6-4-3-5-7-9/h3-8,18,20H,2H2,1H3
InChIKeyLOTVAUKDQNUVCX-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.41
Rot. Bonds5

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

ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate (PubChem CID 44601040) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
PubChem CID44601040
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Nameethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C16H13NO7/c1-2-24-16(21)10-8-11(18)15(20)13(17(22)23)12(10)14(19)9-6-4-3-5-7-9/h3-8,18,20H,2H2,1H3
InChIKeyLOTVAUKDQNUVCX-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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 ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The IUPAC name of ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate (CID 44601040) is ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The canonical SMILES for ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate is CCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
The InChIKey is LOTVAUKDQNUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-2-24-16(21)10-8-11(18)15(20)13(17(22)23)12(10)14(19)9-6-4-3-5-7-9/h3-8,18,20H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate?
ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate has a molecular weight of 331.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate is sourced from PubChem (CID 44601040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).