[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate

C15H9Cl2NO5 — CID 7769380

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9Cl2NO5/c16-10-4-5-12(13(17)7-10)14(19)8-23-15(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2
InChIKeyRMULUIXUVTXUBE-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.94
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7769380) has the molecular formula C15H9Cl2NO5 and a molecular weight of 354.15 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID7769380
Molecular FormulaC15H9Cl2NO5
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9Cl2NO5/c16-10-4-5-12(13(17)7-10)14(19)8-23-15(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2
InChIKeyRMULUIXUVTXUBE-UHFFFAOYSA-N
XLogP3.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate (CID 7769380) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is RMULUIXUVTXUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO5/c16-10-4-5-12(13(17)7-10)14(19)8-23-15(20)9-2-1-3-11(6-9)18(21)22/h1-7H,8H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 354.15 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7769380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).