[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride

C11H14BrClN3O5P — CID 24978530

IUPAC[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride
SMILESC[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O.Cl
InChIInChI=1S/C11H13BrN3O5P.ClH/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,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1
InChIKeyMZQQZBPMRPDKTB-JEDNCBNOSA-N
MW414.58 g/mol
LogP1.01
Rot. Bonds4

About [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride

[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride (PubChem CID 24978530) has the molecular formula C11H14BrClN3O5P and a molecular weight of 414.58 g/mol. Its IUPAC name is [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride
PubChem CID24978530
Molecular FormulaC11H14BrClN3O5P
Molecular Weight414.58 g/mol
Exact Mass412.95
IUPAC Name[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride
SMILESC[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O.Cl
InChIInChI=1S/C11H13BrN3O5P.ClH/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,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1
InChIKeyMZQQZBPMRPDKTB-JEDNCBNOSA-N
XLogP1.01
TPSA135.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride with MolForge

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Related Compounds

2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid
CID 174442451
7-bromo-5-ethyl-1,4-dihydroquinoxaline-2,3-dione
CID 21189943
1-[(7-bromo-2,3-dioxoquinoxalin-5-yl)methylamino]ethylphosphonic acid
CID 74378420
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride
CID 45265263
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
CID 54172080
2-amino-5-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)pentanoic acid
CID 174395689
2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 18706608
7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
CID 174411799
2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid
CID 152625516
benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate
CID 54509780
7-bromo-2,3-dioxo-1,4-dihydroquinoxaline-5-carboxamide
CID 18706754

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride?
The IUPAC name of [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride (CID 24978530) is [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride.
What is the SMILES notation for [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride?
The canonical SMILES for [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride is C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O.Cl.
What is the InChIKey of [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride?
The InChIKey is MZQQZBPMRPDKTB-JEDNCBNOSA-N. The full InChI is InChI=1S/C11H13BrN3O5P.ClH/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,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1.
What are the key properties of [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride?
[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride has a molecular weight of 414.58 g/mol, XLogP of 1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 24978530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).