4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate

C26H21NO9 — CID 174519744

IUPAC4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(c1-c1ccccc1[N+](=O)[O-])C2=O.CCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H11NO5.C10H10O4/c1-2-22-16(19)12-8-9-7-11(15(9)18)14(12)10-5-3-4-6-13(10)17(20)21;1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-8H,2H2,1H3;3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyUHJSNUUSLNONEP-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.63
Rot. Bonds7

About 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate

4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate (PubChem CID 174519744) has the molecular formula C26H21NO9 and a molecular weight of 491.45 g/mol. Its IUPAC name is 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate.

Molecular Properties

Compound Name4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate
PubChem CID174519744
Molecular FormulaC26H21NO9
Molecular Weight491.45 g/mol
Exact Mass491.12
IUPAC Name4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(c1-c1ccccc1[N+](=O)[O-])C2=O.CCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H11NO5.C10H10O4/c1-2-22-16(19)12-8-9-7-11(15(9)18)14(12)10-5-3-4-6-13(10)17(20)21;1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-8H,2H2,1H3;3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyUHJSNUUSLNONEP-UHFFFAOYSA-N
XLogP4.63
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate?
The IUPAC name of 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate (CID 174519744) is 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate.
What is the SMILES notation for 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate?
The canonical SMILES for 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate is CCOC(=O)c1cc2cc(c1-c1ccccc1[N+](=O)[O-])C2=O.CCc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate?
The InChIKey is UHJSNUUSLNONEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5.C10H10O4/c1-2-22-16(19)12-8-9-7-11(15(9)18)14(12)10-5-3-4-6-13(10)17(20)21;1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-8H,2H2,1H3;3-5H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate?
4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzene-1,3-dicarboxylic acid;ethyl 2-(2-nitrophenyl)-7-oxobicyclo[3.1.1]hepta-1,3,5-triene-3-carboxylate is sourced from PubChem (CID 174519744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).