dimethyl 7-bromoquinoline-2,4-dicarboxylate

C13H10BrNO4 — CID 67245888

IUPACdimethyl 7-bromoquinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2ccc(Br)cc2n1
InChIInChI=1S/C13H10BrNO4/c1-18-12(16)9-6-11(13(17)19-2)15-10-5-7(14)3-4-8(9)10/h3-6H,1-2H3
InChIKeyJMAARZWJHGCBDU-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.57
Rot. Bonds2

About dimethyl 7-bromoquinoline-2,4-dicarboxylate

dimethyl 7-bromoquinoline-2,4-dicarboxylate (PubChem CID 67245888) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is dimethyl 7-bromoquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-bromoquinoline-2,4-dicarboxylate
PubChem CID67245888
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Namedimethyl 7-bromoquinoline-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2ccc(Br)cc2n1
InChIInChI=1S/C13H10BrNO4/c1-18-12(16)9-6-11(13(17)19-2)15-10-5-7(14)3-4-8(9)10/h3-6H,1-2H3
InChIKeyJMAARZWJHGCBDU-UHFFFAOYSA-N
XLogP2.57
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-4-methylquinoline;7-bromoquinoline-2,4-dicarboxylic acid;methyl 7-bromo-4-methylquinoline-2-carboxylate
CID 158051303
methyl 2-amino-7-methylquinoline-4-carboxylate
CID 84622204
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
methyl 6-bromo-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467629
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
dimethyl 6-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylate
CID 11089322
methyl 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
methyl 7-chloro-4-methylquinoline-2-carboxylate
CID 82574602
methyl 5-bromopyridine-2-carboxylate
CID 7016458

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-bromoquinoline-2,4-dicarboxylate?
The IUPAC name of dimethyl 7-bromoquinoline-2,4-dicarboxylate (CID 67245888) is dimethyl 7-bromoquinoline-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 7-bromoquinoline-2,4-dicarboxylate?
The canonical SMILES for dimethyl 7-bromoquinoline-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)c2ccc(Br)cc2n1.
What is the InChIKey of dimethyl 7-bromoquinoline-2,4-dicarboxylate?
The InChIKey is JMAARZWJHGCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-18-12(16)9-6-11(13(17)19-2)15-10-5-7(14)3-4-8(9)10/h3-6H,1-2H3.
What are the key properties of dimethyl 7-bromoquinoline-2,4-dicarboxylate?
dimethyl 7-bromoquinoline-2,4-dicarboxylate has a molecular weight of 324.13 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-bromoquinoline-2,4-dicarboxylate is sourced from PubChem (CID 67245888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).