[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate

C15H10ClNO5 — CID 2899159

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c16-12-5-1-4-11(7-12)15(19)22-9-14(18)10-3-2-6-13(8-10)17(20)21/h1-8H,9H2
InChIKeyOXFGFLFTWMONJQ-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.29
Rot. Bonds5

About [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate

[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate (PubChem CID 2899159) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
PubChem CID2899159
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
SMILESO=C(COC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c16-12-5-1-4-11(7-12)15(19)22-9-14(18)10-3-2-6-13(8-10)17(20)21/h1-8H,9H2
InChIKeyOXFGFLFTWMONJQ-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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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168639343
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate (CID 2899159) is [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate is O=C(COC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is OXFGFLFTWMONJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c16-12-5-1-4-11(7-12)15(19)22-9-14(18)10-3-2-6-13(8-10)17(20)21/h1-8H,9H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 3-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-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 2899159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).