[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone

C15H11NO4 — CID 24944301

IUPAC[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H/t14-,15+/m0/s1
InChIKeyYYDCQFLIOWAXNZ-LSDHHAIUSA-N
MW269.26 g/mol
LogP2.92
Rot. Bonds4

About [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone

[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 24944301) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
PubChem CID24944301
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H/t14-,15+/m0/s1
InChIKeyYYDCQFLIOWAXNZ-LSDHHAIUSA-N
XLogP2.92
TPSA72.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
CID 101476497
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
6-chloro-1,3-dihydroxy-2-phenylquinolin-4-one;6-chloro-3-hydroxy-2-phenyl-1H-quinolin-4-one;2-nitrobenzaldehyde;[(2R,3R)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 157124323
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone (CID 24944301) is [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is YYDCQFLIOWAXNZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H11NO4/c17-13(10-6-2-1-3-7-10)15-14(20-15)11-8-4-5-9-12(11)16(18)19/h1-9,14-15H/t14-,15+/m0/s1.
What are the key properties of [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone?
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 269.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 24944301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).