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

C15H12N2O3 — CID 21231311

IUPAC[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c18-15(10-6-2-1-3-7-10)14-13(16-14)11-8-4-5-9-12(11)17(19)20/h1-9,13-14,16H/t13-,14+/m0/s1
InChIKeyUEEWBBNFEQQHDU-UONOGXRCSA-N
MW268.27 g/mol
LogP2.49
Rot. Bonds4

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

[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone (PubChem CID 21231311) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
PubChem CID21231311
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O3/c18-15(10-6-2-1-3-7-10)14-13(16-14)11-8-4-5-9-12(11)17(19)20/h1-9,13-14,16H/t13-,14+/m0/s1
InChIKeyUEEWBBNFEQQHDU-UONOGXRCSA-N
XLogP2.49
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.49
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'}

Analyze [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
CID 23266933
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
CID 12650827
4-(2-nitrophenyl)-1,3-thiazolidine-2-carboxylic acid
CID 71651869
[3-(furan-2-yl)aziridin-2-yl]-phenylmethanone
CID 101449094
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126006218
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone (CID 21231311) is [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1N[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone?
The InChIKey is UEEWBBNFEQQHDU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(10-6-2-1-3-7-10)14-13(16-14)11-8-4-5-9-12(11)17(19)20/h1-9,13-14,16H/t13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone?
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone has a molecular weight of 268.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 21231311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).