5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole

C19H19N4O6P — CID 134258983

IUPAC5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc3ocnc3c2)c1
InChIInChI=1S/C19H19N4O6P/c1-13(29-30(26,21-6-7-21)22-8-9-22)14-2-4-17(23(24)25)19(10-14)28-15-3-5-18-16(11-15)20-12-27-18/h2-5,10-13H,6-9H2,1H3
InChIKeyIQENEPZIKMLNKT-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.35
Rot. Bonds8

About 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole

5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole (PubChem CID 134258983) has the molecular formula C19H19N4O6P and a molecular weight of 430.36 g/mol. Its IUPAC name is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
PubChem CID134258983
Molecular FormulaC19H19N4O6P
Molecular Weight430.36 g/mol
Exact Mass430.10
IUPAC Name5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc3ocnc3c2)c1
InChIInChI=1S/C19H19N4O6P/c1-13(29-30(26,21-6-7-21)22-8-9-22)14-2-4-17(23(24)25)19(10-14)28-15-3-5-18-16(11-15)20-12-27-18/h2-5,10-13H,6-9H2,1H3
InChIKeyIQENEPZIKMLNKT-UHFFFAOYSA-N
XLogP4.35
TPSA110.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
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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Related Compounds

1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
CID 134259006
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole?
The IUPAC name of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole (CID 134258983) is 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole.
What is the SMILES notation for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole?
The canonical SMILES for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc3ocnc3c2)c1.
What is the InChIKey of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole?
The InChIKey is IQENEPZIKMLNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4O6P/c1-13(29-30(26,21-6-7-21)22-8-9-22)14-2-4-17(23(24)25)19(10-14)28-15-3-5-18-16(11-15)20-12-27-18/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole?
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole has a molecular weight of 430.36 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole is sourced from PubChem (CID 134258983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).