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

C16H24N5O5P — CID 135133375

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCNC2(C)O)c1
InChIInChI=1S/C16H24N5O5P/c1-12(26-27(25,18-7-8-18)19-9-10-19)13-3-4-14(21(23)24)15(11-13)20-6-5-17-16(20,2)22/h3-4,11-12,17,22H,5-10H2,1-2H3
InChIKeyNYHCDOQWQGALQA-UHFFFAOYSA-N
MW397.37 g/mol
LogP1.49
Rot. Bonds7

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

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol (PubChem CID 135133375) has the molecular formula C16H24N5O5P and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol
PubChem CID135133375
Molecular FormulaC16H24N5O5P
Molecular Weight397.37 g/mol
Exact Mass397.15
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCNC2(C)O)c1
InChIInChI=1S/C16H24N5O5P/c1-12(26-27(25,18-7-8-18)19-9-10-19)13-3-4-14(21(23)24)15(11-13)20-6-5-17-16(20,2)22/h3-4,11-12,17,22H,5-10H2,1-2H3
InChIKeyNYHCDOQWQGALQA-UHFFFAOYSA-N
XLogP1.49
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol (CID 135133375) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(N2CCNC2(C)O)c1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol?
The InChIKey is NYHCDOQWQGALQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O5P/c1-12(26-27(25,18-7-8-18)19-9-10-19)13-3-4-14(21(23)24)15(11-13)20-6-5-17-16(20,2)22/h3-4,11-12,17,22H,5-10H2,1-2H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol has a molecular weight of 397.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-2-methylimidazolidin-2-ol is sourced from PubChem (CID 135133375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).