[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate

C15H10ClNO5 — CID 691361

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClNO5/c16-12-5-1-11(2-6-12)15(19)22-9-14(18)10-3-7-13(8-4-10)17(20)21/h1-8H,9H2
InChIKeyLTIAHWBVLQEJFC-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.29
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 691361) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate
PubChem CID691361
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClNO5/c16-12-5-1-11(2-6-12)15(19)22-9-14(18)10-3-7-13(8-4-10)17(20)21/h1-8H,9H2
InChIKeyLTIAHWBVLQEJFC-UHFFFAOYSA-N
XLogP3.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.29
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-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate (CID 691361) is [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is LTIAHWBVLQEJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c16-12-5-1-11(2-6-12)15(19)22-9-14(18)10-3-7-13(8-4-10)17(20)21/h1-8H,9H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 319.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 691361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).