[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate

C15H9N3O9 — CID 21177389

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O9/c19-14(9-2-1-3-11(4-9)16(21)22)8-27-15(20)10-5-12(17(23)24)7-13(6-10)18(25)26/h1-7H,8H2
InChIKeyLKGCNZFPQMRMLR-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.45
Rot. Bonds7

About [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate

[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate (PubChem CID 21177389) has the molecular formula C15H9N3O9 and a molecular weight of 375.25 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
PubChem CID21177389
Molecular FormulaC15H9N3O9
Molecular Weight375.25 g/mol
Exact Mass375.03
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O9/c19-14(9-2-1-3-11(4-9)16(21)22)8-27-15(20)10-5-12(17(23)24)7-13(6-10)18(25)26/h1-7H,8H2
InChIKeyLKGCNZFPQMRMLR-UHFFFAOYSA-N
XLogP2.45
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168639343

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate (CID 21177389) is [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate?
The InChIKey is LKGCNZFPQMRMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O9/c19-14(9-2-1-3-11(4-9)16(21)22)8-27-15(20)10-5-12(17(23)24)7-13(6-10)18(25)26/h1-7H,8H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate has a molecular weight of 375.25 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 21177389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).