(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate

C15H12ClNO3 — CID 55313890

IUPAC(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c1-10(14(18)11-5-3-2-4-6-11)20-15(19)12-7-8-13(16)17-9-12/h2-10H,1H3
InChIKeyKRGJWDKMTCWCLB-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.16
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate (PubChem CID 55313890) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
PubChem CID55313890
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)C(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c1-10(14(18)11-5-3-2-4-6-11)20-15(19)12-7-8-13(16)17-9-12/h2-10H,1H3
InChIKeyKRGJWDKMTCWCLB-UHFFFAOYSA-N
XLogP3.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 51549148
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(1-oxo-1-phenylpropan-2-yl) 5-methylpyrazine-2-carboxylate
CID 16578129
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate (CID 55313890) is (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate is CC(OC(=O)c1ccc(Cl)nc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate?
The InChIKey is KRGJWDKMTCWCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-10(14(18)11-5-3-2-4-6-11)20-15(19)12-7-8-13(16)17-9-12/h2-10H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 55313890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).