4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine

C16H23N4O5P — CID 135133365

IUPAC4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1
InChIInChI=1S/C16H23N4O5P/c1-13(25-26(23,18-4-5-18)19-6-7-19)14-2-3-15(20(21)22)16(12-14)17-8-10-24-11-9-17/h2-3,12-13H,4-11H2,1H3
InChIKeyOYKFIXQPLVHXHQ-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.25
Rot. Bonds7

About 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine

4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine (PubChem CID 135133365) has the molecular formula C16H23N4O5P and a molecular weight of 382.36 g/mol. Its IUPAC name is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine
PubChem CID135133365
Molecular FormulaC16H23N4O5P
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1
InChIInChI=1S/C16H23N4O5P/c1-13(25-26(23,18-4-5-18)19-6-7-19)14-2-3-15(20(21)22)16(12-14)17-8-10-24-11-9-17/h2-3,12-13H,4-11H2,1H3
InChIKeyOYKFIXQPLVHXHQ-UHFFFAOYSA-N
XLogP2.25
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine (CID 135133365) is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1.
What is the InChIKey of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine?
The InChIKey is OYKFIXQPLVHXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O5P/c1-13(25-26(23,18-4-5-18)19-6-7-19)14-2-3-15(20(21)22)16(12-14)17-8-10-24-11-9-17/h2-3,12-13H,4-11H2,1H3.
What are the key properties of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine?
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine has a molecular weight of 382.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 135133365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).