methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate

C18H24Br2N5O7P — CID 89385630

IUPACmethyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(COP(=O)(NCCBr)NCCBr)ccc1OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C18H24Br2N5O7P/c1-24-14(10-21-18(24)25(27)28)12-31-16-4-3-13(9-15(16)17(26)30-2)11-32-33(29,22-7-5-19)23-8-6-20/h3-4,9-10H,5-8,11-12H2,1-2H3,(H2,22,23,29)
InChIKeyBRQRQNBSGIVENQ-UHFFFAOYSA-N
MW613.20 g/mol
LogP3.29
Rot. Bonds14

About methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate

methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate (PubChem CID 89385630) has the molecular formula C18H24Br2N5O7P and a molecular weight of 613.20 g/mol. Its IUPAC name is methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
PubChem CID89385630
Molecular FormulaC18H24Br2N5O7P
Molecular Weight613.20 g/mol
Exact Mass610.98
IUPAC Namemethyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(COP(=O)(NCCBr)NCCBr)ccc1OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C18H24Br2N5O7P/c1-24-14(10-21-18(24)25(27)28)12-31-16-4-3-13(9-15(16)17(26)30-2)11-32-33(29,22-7-5-19)23-8-6-20/h3-4,9-10H,5-8,11-12H2,1-2H3,(H2,22,23,29)
InChIKeyBRQRQNBSGIVENQ-UHFFFAOYSA-N
XLogP3.29
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.20
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate?
The IUPAC name of methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate (CID 89385630) is methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate.
What is the SMILES notation for methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate?
The canonical SMILES for methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate is COC(=O)c1cc(COP(=O)(NCCBr)NCCBr)ccc1OCc1cnc([N+](=O)[O-])n1C.
What is the InChIKey of methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate?
The InChIKey is BRQRQNBSGIVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2N5O7P/c1-24-14(10-21-18(24)25(27)28)12-31-16-4-3-13(9-15(16)17(26)30-2)11-32-33(29,22-7-5-19)23-8-6-20/h3-4,9-10H,5-8,11-12H2,1-2H3,(H2,22,23,29).
What are the key properties of methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate?
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate has a molecular weight of 613.20 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 89385630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).