1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine

C10H14N3O5P — CID 135133471

IUPAC1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H14N3O5P/c1-8(9-2-3-10(17-9)13(14)15)18-19(16,11-4-5-11)12-6-7-12/h2-3,8H,4-7H2,1H3
InChIKeyIZDCZSXHDXHJOO-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.00
Rot. Bonds6

About 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine (PubChem CID 135133471) has the molecular formula C10H14N3O5P and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
PubChem CID135133471
Molecular FormulaC10H14N3O5P
Molecular Weight287.21 g/mol
Exact Mass287.07
IUPAC Name1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H14N3O5P/c1-8(9-2-3-10(17-9)13(14)15)18-19(16,11-4-5-11)12-6-7-12/h2-3,8H,4-7H2,1H3
InChIKeyIZDCZSXHDXHJOO-UHFFFAOYSA-N
XLogP2.00
TPSA88.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.00
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135138883
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983
2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 169306786
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
CID 153463189
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
2-[chloro-(4-propan-2-ylphenyl)methyl]-5-nitrofuran
CID 61084466

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine (CID 135133471) is 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The InChIKey is IZDCZSXHDXHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O5P/c1-8(9-2-3-10(17-9)13(14)15)18-19(16,11-4-5-11)12-6-7-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine has a molecular weight of 287.21 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 135133471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).