2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole

C14H24N5O4P — CID 135133667

IUPAC2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
SMILESCCC(CC)C(OP(=O)(N1CC1)N1CC1)c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C14H24N5O4P/c1-4-11(5-2)13(14-15-10-12(16(14)3)19(20)21)23-24(22,17-6-7-17)18-8-9-18/h10-11,13H,4-9H2,1-3H3
InChIKeyWTGVPRNEEWTDTB-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.56
Rot. Bonds9

About 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole

2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole (PubChem CID 135133667) has the molecular formula C14H24N5O4P and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
PubChem CID135133667
Molecular FormulaC14H24N5O4P
Molecular Weight357.35 g/mol
Exact Mass357.16
IUPAC Name2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
SMILESCCC(CC)C(OP(=O)(N1CC1)N1CC1)c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C14H24N5O4P/c1-4-11(5-2)13(14-15-10-12(16(14)3)19(20)21)23-24(22,17-6-7-17)18-8-9-18/h10-11,13H,4-9H2,1-3H3
InChIKeyWTGVPRNEEWTDTB-UHFFFAOYSA-N
XLogP2.56
TPSA93.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
CID 135133476
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
CID 130671451
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
CID 21154584
1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
CID 76794085
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
1-(deuteriomethyl)-2-methoxy-5-nitroimidazole
CID 169225398

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole?
The IUPAC name of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole (CID 135133667) is 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole is CCC(CC)C(OP(=O)(N1CC1)N1CC1)c1ncc([N+](=O)[O-])n1C.
What is the InChIKey of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole?
The InChIKey is WTGVPRNEEWTDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O4P/c1-4-11(5-2)13(14-15-10-12(16(14)3)19(20)21)23-24(22,17-6-7-17)18-8-9-18/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole?
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole has a molecular weight of 357.35 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole is sourced from PubChem (CID 135133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).