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

C16H23N4O4P — CID 135132983

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCCC2)c1
InChIInChI=1S/C16H23N4O4P/c1-13(24-25(23,18-8-9-18)19-10-11-19)14-4-5-15(20(21)22)16(12-14)17-6-2-3-7-17/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyINHCWFVGTKNIHV-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.01
Rot. Bonds7

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

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine (PubChem CID 135132983) has the molecular formula C16H23N4O4P and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine
PubChem CID135132983
Molecular FormulaC16H23N4O4P
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCCC2)c1
InChIInChI=1S/C16H23N4O4P/c1-13(24-25(23,18-8-9-18)19-10-11-19)14-4-5-15(20(21)22)16(12-14)17-6-2-3-7-17/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyINHCWFVGTKNIHV-UHFFFAOYSA-N
XLogP3.01
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.01
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

CID 135132989
CID 135132989
CID 135133382
CID 135133382
CID 135133598
CID 135133598
CID 135132981
CID 135132981
CID 135132984
CID 135132984
CID 135132992
CID 135132992
CID 135132997
CID 135132997
CID 135133364
CID 135133364
CID 135133365
CID 135133365
CID 135133368
CID 135133368
CID 135133369
CID 135133369
CID 135133375
CID 135133375

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine (CID 135132983) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCCC2)c1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine?
The InChIKey is INHCWFVGTKNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O4P/c1-13(24-25(23,18-8-9-18)19-10-11-19)14-4-5-15(20(21)22)16(12-14)17-6-2-3-7-17/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine has a molecular weight of 366.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]pyrrolidine is sourced from PubChem (CID 135132983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).