1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid

C11H11BrN3O5P — CID 74378420

IUPAC1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid
SMILESCC(NCc1cc(Br)cc2c1=NC(=O)C(=O)N=2)P(=O)(O)O
InChIInChI=1S/C11H11BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H2,18,19,20)
InChIKeyUKZZHTMFTBYVRX-UHFFFAOYSA-N
MW376.10 g/mol
LogP-0.63
Rot. Bonds4

About 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid

1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid (PubChem CID 74378420) has the molecular formula C11H11BrN3O5P and a molecular weight of 376.10 g/mol. Its IUPAC name is 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid.

Molecular Properties

Compound Name1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid
PubChem CID74378420
Molecular FormulaC11H11BrN3O5P
Molecular Weight376.10 g/mol
Exact Mass374.96
IUPAC Name1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid
SMILESCC(NCc1cc(Br)cc2c1=NC(=O)C(=O)N=2)P(=O)(O)O
InChIInChI=1S/C11H11BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H2,18,19,20)
InChIKeyUKZZHTMFTBYVRX-UHFFFAOYSA-N
XLogP-0.63
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.10
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride
CID 24978530
4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
CID 112554002
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
CID 104586880
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
CID 122039632
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
CID 66528415
2-[(2,4-dibromophenyl)methylamino]propan-1-ol
CID 107938737

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid?
The IUPAC name of 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid (CID 74378420) is 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid.
What is the SMILES notation for 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid?
The canonical SMILES for 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid is CC(NCc1cc(Br)cc2c1=NC(=O)C(=O)N=2)P(=O)(O)O.
What is the InChIKey of 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid?
The InChIKey is UKZZHTMFTBYVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid?
1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid has a molecular weight of 376.10 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid is sourced from PubChem (CID 74378420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).