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

C15H10ClNO5 — CID 834530

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO5/c16-12-6-4-10(5-7-12)14(18)9-22-15(19)11-2-1-3-13(8-11)17(20)21/h1-8H,9H2
InChIKeyGOABHUPOLXUCHE-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.29
Rot. Bonds5

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

[2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 834530) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID834530
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO5/c16-12-6-4-10(5-7-12)14(18)9-22-15(19)11-2-1-3-13(8-11)17(20)21/h1-8H,9H2
InChIKeyGOABHUPOLXUCHE-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

Methyl 2-chloro-5-nitrobenzoate
CID 22754
Ethyl 3-nitrobenzoate
CID 69261
Methyl 4-chloro-3,5-dinitrobenzoate
CID 96161
Methyl 4-chloro-3-nitrobenzoate
CID 735797
Butyl 3-nitrobenzoate
CID 235652
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(2-Oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4142008
(4-Nitrophenyl)methyl 4-chlorobenzoate
CID 2629348
[4-Oxo-6-(phenylsulfanylmethyl)pyran-3-yl] 4-chloro-3-nitrobenzoate
CID 46905028
[6-[(4-Methylphenyl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 49842905
3-Nitrobenzyl benzoate
CID 148251
Benzoic acid, 3,5-dinitro-, chloroacetylmethyl ester
CID 44083

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate (CID 834530) is [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is GOABHUPOLXUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c16-12-6-4-10(5-7-12)14(18)9-22-15(19)11-2-1-3-13(8-11)17(20)21/h1-8H,9H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate 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-chlorophenyl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 834530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).