[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C15H9Cl2NO5 — CID 1376700

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

About [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 1376700) has the molecular formula C15H9Cl2NO5 and a molecular weight of 354.15 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID1376700
Molecular FormulaC15H9Cl2NO5
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2NO5/c16-11-4-1-9(2-5-11)14(19)8-23-15(20)10-3-6-12(17)13(7-10)18(21)22/h1-7H,8H2
InChIKeyVKIDQPFOHCWYOC-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 1376700) is [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is VKIDQPFOHCWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO5/c16-11-4-1-9(2-5-11)14(19)8-23-15(20)10-3-6-12(17)13(7-10)18(21)22/h1-7H,8H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-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-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 1376700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).