ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate

C16H12FNO7 — CID 58345473

IUPACethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1cccc(F)c1
InChIInChI=1S/C16H12FNO7/c1-2-25-16(22)10-7-11(19)15(21)13(18(23)24)12(10)14(20)8-4-3-5-9(17)6-8/h3-7,19,21H,2H2,1H3
InChIKeyQOLLLDCAUGTANX-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate

ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate (PubChem CID 58345473) has the molecular formula C16H12FNO7 and a molecular weight of 349.27 g/mol. Its IUPAC name is ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate
PubChem CID58345473
Molecular FormulaC16H12FNO7
Molecular Weight349.27 g/mol
Exact Mass349.06
IUPAC Nameethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1cccc(F)c1
InChIInChI=1S/C16H12FNO7/c1-2-25-16(22)10-7-11(19)15(21)13(18(23)24)12(10)14(20)8-4-3-5-9(17)6-8/h3-7,19,21H,2H2,1H3
InChIKeyQOLLLDCAUGTANX-UHFFFAOYSA-N
XLogP2.55
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.55
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-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate?
The IUPAC name of ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate (CID 58345473) is ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate is CCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate?
The InChIKey is QOLLLDCAUGTANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO7/c1-2-25-16(22)10-7-11(19)15(21)13(18(23)24)12(10)14(20)8-4-3-5-9(17)6-8/h3-7,19,21H,2H2,1H3.
What are the key properties of ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate?
ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate has a molecular weight of 349.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate is sourced from PubChem (CID 58345473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).