6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

C13H11Cl3N4O2 — CID 19068907

IUPAC6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1ccnc1.Cl
InChIInChI=1S/C13H10Cl2N4O2.ClH/c1-6(19-3-2-16-5-19)9-10(15)7(14)4-8-11(9)18-13(21)12(20)17-8;/h2-6H,1H3,(H,17,20)(H,18,21);1H
InChIKeyPRINAHSIMYCJEI-UHFFFAOYSA-N
MW361.62 g/mol
LogP2.75
Rot. Bonds2

About 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride

6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (PubChem CID 19068907) has the molecular formula C13H11Cl3N4O2 and a molecular weight of 361.62 g/mol. Its IUPAC name is 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.

Molecular Properties

Compound Name6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
PubChem CID19068907
Molecular FormulaC13H11Cl3N4O2
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
SMILESCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1ccnc1.Cl
InChIInChI=1S/C13H10Cl2N4O2.ClH/c1-6(19-3-2-16-5-19)9-10(15)7(14)4-8-11(9)18-13(21)12(20)17-8;/h2-6H,1H3,(H,17,20)(H,18,21);1H
InChIKeyPRINAHSIMYCJEI-UHFFFAOYSA-N
XLogP2.75
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dichloro-5-[1-(triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10640850
6,7-Dichloro-5-[1-(1,2,4-triazol-4-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 9905933
1,4-Dihydro-6,7dichloro-5-(1,2,4-triazol-1-ylmethyl)-quinoxalin-2,3-dione
CID 10710202
6,7-Dichloro-5-[(1-propylimidazol-4-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10360695
6,7-Dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10496324
6,7-Dichloro-5-(1-imidazol-1-ylpropyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10497268
6,7-Dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10582561
6,7-Dichloro-5-[(2-methylimidazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10606636
6,7-Dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10617091
6,7-Dichloro-5-(imidazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733778
6,7-Dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10806016
7-Chloro-5-(2-chlorophenyl)-3-(3-methyl-1H-imidazol-3-ium-1-yl)-3H-1,4-benzodiazepin-2-olate--hydrogen chloride (1/1)
CID 3040900

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The IUPAC name of 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride (CID 19068907) is 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride.
What is the SMILES notation for 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The canonical SMILES for 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is CC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1ccnc1.Cl.
What is the InChIKey of 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
The InChIKey is PRINAHSIMYCJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2.ClH/c1-6(19-3-2-16-5-19)9-10(15)7(14)4-8-11(9)18-13(21)12(20)17-8;/h2-6H,1H3,(H,17,20)(H,18,21);1H.
What are the key properties of 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride?
6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride has a molecular weight of 361.62 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride is sourced from PubChem (CID 19068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).