[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C15H11BrClNO3 — CID 8017584

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO3/c1-9(14(19)10-2-5-12(16)6-3-10)21-15(20)11-4-7-13(17)18-8-11/h2-9H,1H3/t9-/m0/s1
InChIKeyXFPUKJWZXMNLFR-VIFPVBQESA-N
MW368.61 g/mol
LogP3.93
Rot. Bonds4

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 8017584) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID8017584
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO3/c1-9(14(19)10-2-5-12(16)6-3-10)21-15(20)11-4-7-13(17)18-8-11/h2-9H,1H3/t9-/m0/s1
InChIKeyXFPUKJWZXMNLFR-VIFPVBQESA-N
XLogP3.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 53.93
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-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
CID 55313890
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate
CID 60589424

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 8017584) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is C[C@H](OC(=O)c1ccc(Cl)nc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is XFPUKJWZXMNLFR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11BrClNO3/c1-9(14(19)10-2-5-12(16)6-3-10)21-15(20)11-4-7-13(17)18-8-11/h2-9H,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 368.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).