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

C15H9Cl2NO5 — CID 3553741

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2
InChIKeyAFINTBAYKNZYFK-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.94
Rot. Bonds5

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 3553741) has the molecular formula C15H9Cl2NO5 and a molecular weight of 354.15 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID3553741
Molecular FormulaC15H9Cl2NO5
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2
InChIKeyAFINTBAYKNZYFK-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813359
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813383

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate (CID 3553741) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is AFINTBAYKNZYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO5/c16-12-6-3-10(7-13(12)17)14(19)8-23-15(20)9-1-4-11(5-2-9)18(21)22/h1-7H,8H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-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-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 3553741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).