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

C15H11NO4 — CID 11230992

IUPAC[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO4/c17-13(10-5-2-1-3-6-10)15-14(20-15)11-7-4-8-12(9-11)16(18)19/h1-9,14-15H/t14-,15-/m1/s1
InChIKeyKANSTZMYQHRSAN-HUUCEWRRSA-N
MW269.26 g/mol
LogP2.92
Rot. Bonds4

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

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 11230992) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
PubChem CID11230992
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO4/c17-13(10-5-2-1-3-6-10)15-14(20-15)11-7-4-8-12(9-11)16(18)19/h1-9,14-15H/t14-,15-/m1/s1
InChIKeyKANSTZMYQHRSAN-HUUCEWRRSA-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

(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
CID 172965175
[(4S,5R)-5-(3-nitrophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethanone
CID 139221421
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid
CID 58757427
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide
CID 102308322
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 7113811

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone (CID 11230992) is [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is KANSTZMYQHRSAN-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H11NO4/c17-13(10-5-2-1-3-6-10)15-14(20-15)11-7-4-8-12(9-11)16(18)19/h1-9,14-15H/t14-,15-/m1/s1.
What are the key properties of [(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone?
[(2S,3R)-3-(3-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,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 11230992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).