2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole

C16H25N4O4P — CID 135133476

IUPAC2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
SMILESC=CCCn1c(C(OP(=O)(N2CC2)N2CC2)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N4O4P/c1-4-5-8-19-14(6-7-15(19)20(21)22)16(13(2)3)24-25(23,17-9-10-17)18-11-12-18/h4,6-7,13,16H,1,5,8-12H2,2-3H3
InChIKeyHCNXFBOGCUUEBS-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.43
Rot. Bonds10

About 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole

2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole (PubChem CID 135133476) has the molecular formula C16H25N4O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole.

Molecular Properties

Compound Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
PubChem CID135133476
Molecular FormulaC16H25N4O4P
Molecular Weight368.37 g/mol
Exact Mass368.16
IUPAC Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
SMILESC=CCCn1c(C(OP(=O)(N2CC2)N2CC2)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N4O4P/c1-4-5-8-19-14(6-7-15(19)20(21)22)16(13(2)3)24-25(23,17-9-10-17)18-11-12-18/h4,6-7,13,16H,1,5,8-12H2,2-3H3
InChIKeyHCNXFBOGCUUEBS-UHFFFAOYSA-N
XLogP3.43
TPSA80.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
CID 135133667
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
CID 153463189
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
CID 135133483
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
CID 135133672
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135138883
[2,2-dimethyl-1-(1-methyl-5-nitropyrrol-2-yl)propyl] formate
CID 14113187
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 135132997

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole?
The IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole (CID 135133476) is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole.
What is the SMILES notation for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole?
The canonical SMILES for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole is C=CCCn1c(C(OP(=O)(N2CC2)N2CC2)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole?
The InChIKey is HCNXFBOGCUUEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O4P/c1-4-5-8-19-14(6-7-15(19)20(21)22)16(13(2)3)24-25(23,17-9-10-17)18-11-12-18/h4,6-7,13,16H,1,5,8-12H2,2-3H3.
What are the key properties of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole?
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole has a molecular weight of 368.37 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole is sourced from PubChem (CID 135133476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).