1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate

C16H12FNO6 — CID 91727008

IUPAC1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12FNO6/c1-2-23-15(19)10-4-3-5-11(8-10)16(20)24-14-9-12(17)6-7-13(14)18(21)22/h3-9H,2H2,1H3
InChIKeyBSNVQFSBVYUNGP-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.13
Rot. Bonds5

About 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate

1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate (PubChem CID 91727008) has the molecular formula C16H12FNO6 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
PubChem CID91727008
Molecular FormulaC16H12FNO6
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12FNO6/c1-2-23-15(19)10-4-3-5-11(8-10)16(20)24-14-9-12(17)6-7-13(14)18(21)22/h3-9H,2H2,1H3
InChIKeyBSNVQFSBVYUNGP-UHFFFAOYSA-N
XLogP3.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
diethyl benzene-1,3-dicarboxylate
CID 12491
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
CID 55577155
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate (CID 91727008) is 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate is CCOC(=O)c1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate?
The InChIKey is BSNVQFSBVYUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO6/c1-2-23-15(19)10-4-3-5-11(8-10)16(20)24-14-9-12(17)6-7-13(14)18(21)22/h3-9H,2H2,1H3.
What are the key properties of 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate?
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate has a molecular weight of 333.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91727008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).