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

C13H18N3O4P — CID 135133369

IUPAC1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine
SMILESCc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1
InChIInChI=1S/C13H18N3O4P/c1-10-9-12(16(17)18)3-4-13(10)11(2)20-21(19,14-5-6-14)15-7-8-15/h3-4,9,11H,5-8H2,1-2H3
InChIKeyMNLIXIMSMICXDP-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.72
Rot. Bonds6

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

1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine (PubChem CID 135133369) has the molecular formula C13H18N3O4P and a molecular weight of 311.28 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine
PubChem CID135133369
Molecular FormulaC13H18N3O4P
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine
SMILESCc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1
InChIInChI=1S/C13H18N3O4P/c1-10-9-12(16(17)18)3-4-13(10)11(2)20-21(19,14-5-6-14)15-7-8-15/h3-4,9,11H,5-8H2,1-2H3
InChIKeyMNLIXIMSMICXDP-UHFFFAOYSA-N
XLogP2.72
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine (CID 135133369) is 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine is Cc1cc([N+](=O)[O-])ccc1C(C)OP(=O)(N1CC1)N1CC1.
What is the InChIKey of 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
The InChIKey is MNLIXIMSMICXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O4P/c1-10-9-12(16(17)18)3-4-13(10)11(2)20-21(19,14-5-6-14)15-7-8-15/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine has a molecular weight of 311.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[1-(2-methyl-4-nitrophenyl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 135133369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).