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

C16H12ClNO5 — CID 955457

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO5/c1-10-2-3-12(8-14(10)18(21)22)16(20)23-9-15(19)11-4-6-13(17)7-5-11/h2-8H,9H2,1H3
InChIKeyXCTZYBDACRZIHD-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.60
Rot. Bonds5

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 955457) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID955457
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO5/c1-10-2-3-12(8-14(10)18(21)22)16(20)23-9-15(19)11-4-6-13(17)7-5-11/h2-8H,9H2,1H3
InChIKeyXCTZYBDACRZIHD-UHFFFAOYSA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.60
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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 955457) is [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is XCTZYBDACRZIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-10-2-3-12(8-14(10)18(21)22)16(20)23-9-15(19)11-4-6-13(17)7-5-11/h2-8H,9H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 333.73 g/mol, XLogP of 3.60, 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-methyl-3-nitrobenzoate is sourced from PubChem (CID 955457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).