1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine

C13H18N3O5P — CID 135133483

IUPAC1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
SMILESCOc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1
InChIInChI=1S/C13H18N3O5P/c1-10(21-22(19,14-5-6-14)15-7-8-15)12-4-3-11(16(17)18)9-13(12)20-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYLHFVNHEKWNKRE-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.42
Rot. Bonds7

About 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine (PubChem CID 135133483) has the molecular formula C13H18N3O5P and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
PubChem CID135133483
Molecular FormulaC13H18N3O5P
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Name1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
SMILESCOc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1
InChIInChI=1S/C13H18N3O5P/c1-10(21-22(19,14-5-6-14)15-7-8-15)12-4-3-11(16(17)18)9-13(12)20-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYLHFVNHEKWNKRE-UHFFFAOYSA-N
XLogP2.42
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.42
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-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
2-methoxy-4-nitrobenzenethiol
CID 22148741
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-methoxy-4-nitrobenzoate
CID 6995516
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
ethane;2-methoxy-4-nitrophenol
CID 91188946

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine (CID 135133483) is 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine is COc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1.
What is the InChIKey of 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The InChIKey is YLHFVNHEKWNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O5P/c1-10(21-22(19,14-5-6-14)15-7-8-15)12-4-3-11(16(17)18)9-13(12)20-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine has a molecular weight of 327.28 g/mol, XLogP of 2.42, 7 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-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 135133483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).