methyl 1-(4-nitrophenyl)aziridine-2-carboxylate

C10H10N2O4 — CID 11368029

IUPACmethyl 1-(4-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9-6-11(9)7-2-4-8(5-3-7)12(14)15/h2-5,9H,6H2,1H3
InChIKeyLCEYTZVEXWLFQY-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.96
Rot. Bonds3

About methyl 1-(4-nitrophenyl)aziridine-2-carboxylate

methyl 1-(4-nitrophenyl)aziridine-2-carboxylate (PubChem CID 11368029) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 1-(4-nitrophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-nitrophenyl)aziridine-2-carboxylate
PubChem CID11368029
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl 1-(4-nitrophenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9-6-11(9)7-2-4-8(5-3-7)12(14)15/h2-5,9H,6H2,1H3
InChIKeyLCEYTZVEXWLFQY-UHFFFAOYSA-N
XLogP0.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
4-hydroxy-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 4844978
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-nitrophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-nitrophenyl)aziridine-2-carboxylate (CID 11368029) is methyl 1-(4-nitrophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-nitrophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-nitrophenyl)aziridine-2-carboxylate is COC(=O)C1CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 1-(4-nitrophenyl)aziridine-2-carboxylate?
The InChIKey is LCEYTZVEXWLFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-16-10(13)9-6-11(9)7-2-4-8(5-3-7)12(14)15/h2-5,9H,6H2,1H3.
What are the key properties of methyl 1-(4-nitrophenyl)aziridine-2-carboxylate?
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate has a molecular weight of 222.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-nitrophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 11368029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).