[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone

C15H18N2O3 — CID 102168315

IUPAC[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]1C1CCCCC1
InChIInChI=1S/C15H18N2O3/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-14(16)11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2/t14-,16?/m1/s1
InChIKeyXXDMWSVNLAZZMN-IURRXHLWSA-N
MW274.32 g/mol
LogP3.00
Rot. Bonds3

About [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone

[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 102168315) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
PubChem CID102168315
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]1C1CCCCC1
InChIInChI=1S/C15H18N2O3/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-14(16)11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2/t14-,16?/m1/s1
InChIKeyXXDMWSVNLAZZMN-IURRXHLWSA-N
XLogP3.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168314
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 5217331
[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 11913502
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone (CID 102168315) is [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]1C1CCCCC1.
What is the InChIKey of [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is XXDMWSVNLAZZMN-IURRXHLWSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-14(16)11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2/t14-,16?/m1/s1.
What are the key properties of [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone?
[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 274.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 102168315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).