2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole

C13H21N4O4P — CID 153463189

IUPAC2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
SMILESCC(C)(C)C(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H21N4O4P/c1-13(2,3)12(10-4-5-11(14-10)17(18)19)21-22(20,15-6-7-15)16-8-9-16/h4-5,12,14H,6-9H2,1-3H3
InChIKeyCFBZFWYUHNRYCI-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.77
Rot. Bonds6

About 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole

2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole (PubChem CID 153463189) has the molecular formula C13H21N4O4P and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole.

Molecular Properties

Compound Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
PubChem CID153463189
Molecular FormulaC13H21N4O4P
Molecular Weight328.31 g/mol
Exact Mass328.13
IUPAC Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
SMILESCC(C)(C)C(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H21N4O4P/c1-13(2,3)12(10-4-5-11(14-10)17(18)19)21-22(20,15-6-7-15)16-8-9-16/h4-5,12,14H,6-9H2,1-3H3
InChIKeyCFBZFWYUHNRYCI-UHFFFAOYSA-N
XLogP2.77
TPSA91.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
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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Related Compounds

1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135138883
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 156529999
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
CID 135133483
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610
[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
CID 135133672
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
CID 135133476
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
CID 135133529
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
CID 135133667
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
CID 167001763

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole?
The IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole (CID 153463189) is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole.
What is the SMILES notation for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole?
The canonical SMILES for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole is CC(C)(C)C(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole?
The InChIKey is CFBZFWYUHNRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O4P/c1-13(2,3)12(10-4-5-11(14-10)17(18)19)21-22(20,15-6-7-15)16-8-9-16/h4-5,12,14H,6-9H2,1-3H3.
What are the key properties of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole?
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole has a molecular weight of 328.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole is sourced from PubChem (CID 153463189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).