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

C15H18N5O4P — CID 135133659

IUPAC2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1C(OP(=O)(N1CC1)N1CC1)c1ccccc1
InChIInChI=1S/C15H18N5O4P/c1-17-13(20(21)22)11-16-15(17)14(12-5-3-2-4-6-12)24-25(23,18-7-8-18)19-9-10-19/h2-6,11,14H,7-10H2,1H3
InChIKeyACNCWPMNMXIEGB-UHFFFAOYSA-N
MW363.31 g/mol
LogP2.17
Rot. Bonds7

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

2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole (PubChem CID 135133659) has the molecular formula C15H18N5O4P and a molecular weight of 363.31 g/mol. Its IUPAC name is 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
PubChem CID135133659
Molecular FormulaC15H18N5O4P
Molecular Weight363.31 g/mol
Exact Mass363.11
IUPAC Name2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1C(OP(=O)(N1CC1)N1CC1)c1ccccc1
InChIInChI=1S/C15H18N5O4P/c1-17-13(20(21)22)11-16-15(17)14(12-5-3-2-4-6-12)24-25(23,18-7-8-18)19-9-10-19/h2-6,11,14H,7-10H2,1H3
InChIKeyACNCWPMNMXIEGB-UHFFFAOYSA-N
XLogP2.17
TPSA93.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 52.17
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-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
CID 135133667
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione
CID 21493035
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-methylpropyl]-1-but-3-enyl-5-nitropyrrole
CID 135133476
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
CID 5279016
(1-methyl-5-nitroimidazol-2-yl)-(1,3,4-oxadiazol-2-yl)methanethiol
CID 57140413
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
2-methyl-5-nitro-1-[2-[phenyl(thiophen-3-yl)methoxy]ethyl]imidazole
CID 71592002
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2-dimethylpropyl]-5-nitro-1H-pyrrole
CID 153463189

Frequently Asked Questions

What is the IUPAC name of 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole?
The IUPAC name of 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole (CID 135133659) is 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1C(OP(=O)(N1CC1)N1CC1)c1ccccc1.
What is the InChIKey of 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole?
The InChIKey is ACNCWPMNMXIEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O4P/c1-17-13(20(21)22)11-16-15(17)14(12-5-3-2-4-6-12)24-25(23,18-7-8-18)19-9-10-19/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole?
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole has a molecular weight of 363.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole is sourced from PubChem (CID 135133659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).