1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine

C12H15N6O4P — CID 135132981

IUPAC1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N=[N+]=[N-])c1
InChIInChI=1S/C12H15N6O4P/c1-9(22-23(21,16-4-5-16)17-6-7-17)10-2-3-12(18(19)20)11(8-10)14-15-13/h2-3,8-9H,4-7H2,1H3
InChIKeyJZQSTVDEZZBVFF-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.35
Rot. Bonds7

About 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine

1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine (PubChem CID 135132981) has the molecular formula C12H15N6O4P and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine.

Molecular Properties

Compound Name1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine
PubChem CID135132981
Molecular FormulaC12H15N6O4P
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC Name1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N=[N+]=[N-])c1
InChIInChI=1S/C12H15N6O4P/c1-9(22-23(21,16-4-5-16)17-6-7-17)10-2-3-12(18(19)20)11(8-10)14-15-13/h2-3,8-9H,4-7H2,1H3
InChIKeyJZQSTVDEZZBVFF-UHFFFAOYSA-N
XLogP3.35
TPSA124.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine?
The IUPAC name of 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine (CID 135132981) is 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine.
What is the SMILES notation for 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine?
The canonical SMILES for 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N=[N+]=[N-])c1.
What is the InChIKey of 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine?
The InChIKey is JZQSTVDEZZBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N6O4P/c1-9(22-23(21,16-4-5-16)17-6-7-17)10-2-3-12(18(19)20)11(8-10)14-15-13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine?
1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine has a molecular weight of 338.26 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-azido-4-nitrophenyl)ethoxy-(aziridin-1-yl)phosphoryl]aziridine is sourced from PubChem (CID 135132981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).