6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol

C18H19BrN4O4 — CID 174370186

IUPAC6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
SMILESO=[N+]([O-])c1c(Br)cc(CN2CCCc3ccccc32)c2c1NC(O)C(O)N2
InChIInChI=1S/C18H19BrN4O4/c19-12-8-11(9-22-7-3-5-10-4-1-2-6-13(10)22)14-15(16(12)23(26)27)21-18(25)17(24)20-14/h1-2,4,6,8,17-18,20-21,24-25H,3,5,7,9H2
InChIKeySABRVHNGDCTPNL-UHFFFAOYSA-N
MW435.28 g/mol
LogP2.78
Rot. Bonds3

About 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol

6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol (PubChem CID 174370186) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol.

Molecular Properties

Compound Name6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
PubChem CID174370186
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
SMILESO=[N+]([O-])c1c(Br)cc(CN2CCCc3ccccc32)c2c1NC(O)C(O)N2
InChIInChI=1S/C18H19BrN4O4/c19-12-8-11(9-22-7-3-5-10-4-1-2-6-13(10)22)14-15(16(12)23(26)27)21-18(25)17(24)20-14/h1-2,4,6,8,17-18,20-21,24-25H,3,5,7,9H2
InChIKeySABRVHNGDCTPNL-UHFFFAOYSA-N
XLogP2.78
TPSA110.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 62184628
1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
1-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 63462245
1-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 60644856
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2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31337841
3-amino-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 43375573
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-methylfuran-2-carbohydrazide
CID 63568697
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6-methylphenol
CID 112616048
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293058
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82975068
2-(3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-2-ylethanone
CID 115006940

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The IUPAC name of 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol (CID 174370186) is 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol.
What is the SMILES notation for 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The canonical SMILES for 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol is O=[N+]([O-])c1c(Br)cc(CN2CCCc3ccccc32)c2c1NC(O)C(O)N2.
What is the InChIKey of 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
The InChIKey is SABRVHNGDCTPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O4/c19-12-8-11(9-22-7-3-5-10-4-1-2-6-13(10)22)14-15(16(12)23(26)27)21-18(25)17(24)20-14/h1-2,4,6,8,17-18,20-21,24-25H,3,5,7,9H2.
What are the key properties of 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol?
6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol has a molecular weight of 435.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol is sourced from PubChem (CID 174370186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).