6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione

C18H16Cl2N6O2 — CID 19068896

IUPAC6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCN(C)Cc1ccc2c(c1)nnn2Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C18H16Cl2N6O2/c1-25(2)7-9-3-4-14-12(5-9)23-24-26(14)8-10-15(20)11(19)6-13-16(10)22-18(28)17(27)21-13/h3-6H,7-8H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyYVGGQSROLZPXMX-UHFFFAOYSA-N
MW419.27 g/mol
LogP2.38
Rot. Bonds4

About 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 19068896) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID19068896
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCN(C)Cc1ccc2c(c1)nnn2Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C18H16Cl2N6O2/c1-25(2)7-9-3-4-14-12(5-9)23-24-26(14)8-10-15(20)11(19)6-13-16(10)22-18(28)17(27)21-13/h3-6H,7-8H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyYVGGQSROLZPXMX-UHFFFAOYSA-N
XLogP2.38
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione with MolForge

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Related Compounds

6,7-Dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10764775
6,7-Dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10844290
2-[4-(1,2,3-Benzotriazol-1-YL)piperidin-1-YL]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1469552
N-(2,5-dichlorophenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 1469657
N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 3229081
6,7-Dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 139251850
N-(5-Chloro-2-methylphenyl)-2-{4-[5-(trifluoromethyl)-1,2,3-benzotriazol-1-YL]piperidin-1-YL}acetamide
CID 1469655
N-(3-chloro-4-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7436506
2-(benzotriazol-1-yl)-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylacetamide
CID 133860814
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1469549
N-(3-chlorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 1469737
6,7-Dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroxyquinoxaline-2,3-dione
CID 53864264

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 19068896) is 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is CN(C)Cc1ccc2c(c1)nnn2Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is YVGGQSROLZPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O2/c1-25(2)7-9-3-4-14-12(5-9)23-24-26(14)8-10-15(20)11(19)6-13-16(10)22-18(28)17(27)21-13/h3-6H,7-8H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 419.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[[5-[(dimethylamino)methyl]benzotriazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 19068896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).