[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate

C14H18N3O6P — CID 135133672

IUPAC[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N3O6P/c1-11(18)22-10-14(12-2-4-13(5-3-12)17(19)20)23-24(21,15-6-7-15)16-8-9-16/h2-5,14H,6-10H2,1H3
InChIKeyQFQUWUGXSVJCJP-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.95
Rot. Bonds8

About [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate

[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate (PubChem CID 135133672) has the molecular formula C14H18N3O6P and a molecular weight of 355.29 g/mol. Its IUPAC name is [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
PubChem CID135133672
Molecular FormulaC14H18N3O6P
Molecular Weight355.29 g/mol
Exact Mass355.09
IUPAC Name[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N3O6P/c1-11(18)22-10-14(12-2-4-13(5-3-12)17(19)20)23-24(21,15-6-7-15)16-8-9-16/h2-5,14H,6-10H2,1H3
InChIKeyQFQUWUGXSVJCJP-UHFFFAOYSA-N
XLogP1.95
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
CID 10027102
[2-nitro-2-(4-nitrophenyl)ethyl] nitrate
CID 10611142
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
CID 135133483
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
CID 10343231

Frequently Asked Questions

What is the IUPAC name of [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate?
The IUPAC name of [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate (CID 135133672) is [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate?
The canonical SMILES for [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate is CC(=O)OCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate?
The InChIKey is QFQUWUGXSVJCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3O6P/c1-11(18)22-10-14(12-2-4-13(5-3-12)17(19)20)23-24(21,15-6-7-15)16-8-9-16/h2-5,14H,6-10H2,1H3.
What are the key properties of [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate?
[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate has a molecular weight of 355.29 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 135133672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).