[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C17H14ClNO5 — CID 2631195

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H14ClNO5/c1-10-3-5-12(6-4-10)16(20)11(2)24-17(21)14-9-13(19(22)23)7-8-15(14)18/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyODJZOTBGPNNXQU-LLVKDONJSA-N
MW347.75 g/mol
LogP3.98
Rot. Bonds5

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 2631195) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID2631195
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H14ClNO5/c1-10-3-5-12(6-4-10)16(20)11(2)24-17(21)14-9-13(19(22)23)7-8-15(14)18/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyODJZOTBGPNNXQU-LLVKDONJSA-N
XLogP3.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.98
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

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 2631195) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is ODJZOTBGPNNXQU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-10-3-5-12(6-4-10)16(20)11(2)24-17(21)14-9-13(19(22)23)7-8-15(14)18/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 347.75 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).