(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone

C15H11N3O5 — CID 12650827

IUPAC(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@H]1N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(10-3-7-12(8-4-10)18(22)23)14-13(16-14)9-1-5-11(6-2-9)17(20)21/h1-8,13-14,16H/t13-,14+/m1/s1
InChIKeyMDYONHHLJLMUBM-KGLIPLIRSA-N
MW313.27 g/mol
LogP2.40
Rot. Bonds5

About (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone

(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone (PubChem CID 12650827) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
PubChem CID12650827
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@H]1N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(10-3-7-12(8-4-10)18(22)23)14-13(16-14)9-1-5-11(6-2-9)17(20)21/h1-8,13-14,16H/t13-,14+/m1/s1
InChIKeyMDYONHHLJLMUBM-KGLIPLIRSA-N
XLogP2.40
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
CID 23266933
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
4-nitrobenzoate;vanadium
CID 172712620
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone (CID 12650827) is (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone?
The InChIKey is MDYONHHLJLMUBM-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(10-3-7-12(8-4-10)18(22)23)14-13(16-14)9-1-5-11(6-2-9)17(20)21/h1-8,13-14,16H/t13-,14+/m1/s1.
What are the key properties of (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone?
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone has a molecular weight of 313.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone is sourced from PubChem (CID 12650827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).