7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate

C33H24Br3N3O6 — CID 158051303

IUPAC7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C)c2ccc(Br)cc2n1.Cc1ccnc2cc(Br)ccc12.O=C(O)c1cc(C(=O)O)c2ccc(Br)cc2n1
InChIInChI=1S/C12H10BrNO2.C11H6BrNO4.C10H8BrN/c1-7-5-11(12(15)16-2)14-10-6-8(13)3-4-9(7)10;12-5-1-2-6-7(10(14)15)4-9(11(16)17)13-8(6)3-5;1-7-4-5-12-10-6-8(11)2-3-9(7)10/h3-6H,1-2H3;1-4H,(H,14,15)(H,16,17);2-6H,1H3
InChIKeyFJNCLSINGMQLBQ-UHFFFAOYSA-N
MW798.28 g/mol
LogP8.79
Rot. Bonds3

About 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate

7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate (PubChem CID 158051303) has the molecular formula C33H24Br3N3O6 and a molecular weight of 798.28 g/mol. Its IUPAC name is 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate.

Molecular Properties

Compound Name7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate
PubChem CID158051303
Molecular FormulaC33H24Br3N3O6
Molecular Weight798.28 g/mol
Exact Mass794.92
IUPAC Name7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C)c2ccc(Br)cc2n1.Cc1ccnc2cc(Br)ccc12.O=C(O)c1cc(C(=O)O)c2ccc(Br)cc2n1
InChIInChI=1S/C12H10BrNO2.C11H6BrNO4.C10H8BrN/c1-7-5-11(12(15)16-2)14-10-6-8(13)3-4-9(7)10;12-5-1-2-6-7(10(14)15)4-9(11(16)17)13-8(6)3-5;1-7-4-5-12-10-6-8(11)2-3-9(7)10/h3-6H,1-2H3;1-4H,(H,14,15)(H,16,17);2-6H,1H3
InChIKeyFJNCLSINGMQLBQ-UHFFFAOYSA-N
XLogP8.79
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.28
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate?
The IUPAC name of 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate (CID 158051303) is 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate.
What is the SMILES notation for 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate?
The canonical SMILES for 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate is COC(=O)c1cc(C)c2ccc(Br)cc2n1.Cc1ccnc2cc(Br)ccc12.O=C(O)c1cc(C(=O)O)c2ccc(Br)cc2n1.
What is the InChIKey of 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate?
The InChIKey is FJNCLSINGMQLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2.C11H6BrNO4.C10H8BrN/c1-7-5-11(12(15)16-2)14-10-6-8(13)3-4-9(7)10;12-5-1-2-6-7(10(14)15)4-9(11(16)17)13-8(6)3-5;1-7-4-5-12-10-6-8(11)2-3-9(7)10/h3-6H,1-2H3;1-4H,(H,14,15)(H,16,17);2-6H,1H3.
What are the key properties of 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate?
7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate has a molecular weight of 798.28 g/mol, XLogP of 8.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate is sourced from PubChem (CID 158051303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).