[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C15H8Cl3NO5 — CID 8604063

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl3NO5/c16-8-2-4-13(19(22)23)11(5-8)15(21)24-7-14(20)10-3-1-9(17)6-12(10)18/h1-6H,7H2
InChIKeyIYFPLQYZQBHIFO-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.59
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 8604063) has the molecular formula C15H8Cl3NO5 and a molecular weight of 388.59 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID8604063
Molecular FormulaC15H8Cl3NO5
Molecular Weight388.59 g/mol
Exact Mass386.95
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl3NO5/c16-8-2-4-13(19(22)23)11(5-8)15(21)24-7-14(20)10-3-1-9(17)6-12(10)18/h1-6H,7H2
InChIKeyIYFPLQYZQBHIFO-UHFFFAOYSA-N
XLogP4.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.59
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-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-iodobenzoate
CID 1337088
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 8604063) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is IYFPLQYZQBHIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO5/c16-8-2-4-13(19(22)23)11(5-8)15(21)24-7-14(20)10-3-1-9(17)6-12(10)18/h1-6H,7H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 388.59 g/mol, XLogP of 4.59, 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8604063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).