2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine

C10H18Br2N5O4P — CID 143387249

IUPAC2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
SMILESC[C@H](OP(=O)(NCCBr)NCCBr)c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C10H18Br2N5O4P/c1-8(9-7-13-10(16(9)2)17(18)19)21-22(20,14-5-3-11)15-6-4-12/h7-8H,3-6H2,1-2H3,(H2,14,15,20)/t8-/m0/s1
InChIKeyNNWPNMRKABCFQW-QMMMGPOBSA-N
MW463.07 g/mol
LogP2.48
Rot. Bonds10

About 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine (PubChem CID 143387249) has the molecular formula C10H18Br2N5O4P and a molecular weight of 463.07 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
PubChem CID143387249
Molecular FormulaC10H18Br2N5O4P
Molecular Weight463.07 g/mol
Exact Mass460.95
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
SMILESC[C@H](OP(=O)(NCCBr)NCCBr)c1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C10H18Br2N5O4P/c1-8(9-7-13-10(16(9)2)17(18)19)21-22(20,14-5-3-11)15-6-4-12/h7-8H,3-6H2,1-2H3,(H2,14,15,20)/t8-/m0/s1
InChIKeyNNWPNMRKABCFQW-QMMMGPOBSA-N
XLogP2.48
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine (CID 143387249) is 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine is C[C@H](OP(=O)(NCCBr)NCCBr)c1cnc([N+](=O)[O-])n1C.
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine?
The InChIKey is NNWPNMRKABCFQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18Br2N5O4P/c1-8(9-7-13-10(16(9)2)17(18)19)21-22(20,14-5-3-11)15-6-4-12/h7-8H,3-6H2,1-2H3,(H2,14,15,20)/t8-/m0/s1.
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine has a molecular weight of 463.07 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 143387249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).