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

C21H16N2O3 — CID 23266933

IUPAC[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)[C@@H]1N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3/c24-21(17-8-6-15(7-9-17)14-4-2-1-3-5-14)20-19(22-20)16-10-12-18(13-11-16)23(25)26/h1-13,19-20,22H/t19-,20+/m0/s1
InChIKeyUBOBDPUFSFFGIV-VQTJNVASSA-N
MW344.37 g/mol
LogP4.16
Rot. Bonds5

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

[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone (PubChem CID 23266933) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
PubChem CID23266933
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)[C@@H]1N[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3/c24-21(17-8-6-15(7-9-17)14-4-2-1-3-5-14)20-19(22-20)16-10-12-18(13-11-16)23(25)26/h1-13,19-20,22H/t19-,20+/m0/s1
InChIKeyUBOBDPUFSFFGIV-VQTJNVASSA-N
XLogP4.16
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
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

(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
CID 12650827
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone (CID 23266933) is [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1N[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone?
The InChIKey is UBOBDPUFSFFGIV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-21(17-8-6-15(7-9-17)14-4-2-1-3-5-14)20-19(22-20)16-10-12-18(13-11-16)23(25)26/h1-13,19-20,22H/t19-,20+/m0/s1.
What are the key properties of [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone?
[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone has a molecular weight of 344.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 23266933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).