[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone

C16H12ClNO4 — CID 139192082

IUPAC[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@]2(Cl)O[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12ClNO4/c1-10-2-4-11(5-3-10)14(19)16(17)15(22-16)12-6-8-13(9-7-12)18(20)21/h2-9,15H,1H3/t15-,16-/m0/s1
InChIKeyVLYSWJDFJIALQE-HOTGVXAUSA-N
MW317.73 g/mol
LogP3.79
Rot. Bonds4

About [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone

[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone (PubChem CID 139192082) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone
PubChem CID139192082
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@]2(Cl)O[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12ClNO4/c1-10-2-4-11(5-3-10)14(19)16(17)15(22-16)12-6-8-13(9-7-12)18(20)21/h2-9,15H,1H3/t15-,16-/m0/s1
InChIKeyVLYSWJDFJIALQE-HOTGVXAUSA-N
XLogP3.79
TPSA72.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
(NZ)-N-[(4-methylphenyl)-(4-nitrophenyl)methylidene]hydroxylamine;phosphane
CID 172951383
N-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-4-nitrobenzamide
CID 1308933
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone (CID 139192082) is [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@]2(Cl)O[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is VLYSWJDFJIALQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-10-2-4-11(5-3-10)14(19)16(17)15(22-16)12-6-8-13(9-7-12)18(20)21/h2-9,15H,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone?
[(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 317.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139192082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).