methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate

C17H13BrN2O3 — CID 169207169

IUPACmethyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2cc(Br)ccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C17H13BrN2O3/c1-23-17(22)14-15(19)12-9-10(18)7-8-13(12)20(16(14)21)11-5-3-2-4-6-11/h2-9H,19H2,1H3
InChIKeyJJPAVRBJVCNDMF-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.12
Rot. Bonds2

About methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate

methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate (PubChem CID 169207169) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
PubChem CID169207169
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Namemethyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2cc(Br)ccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C17H13BrN2O3/c1-23-17(22)14-15(19)12-9-10(18)7-8-13(12)20(16(14)21)11-5-3-2-4-6-11/h2-9H,19H2,1H3
InChIKeyJJPAVRBJVCNDMF-UHFFFAOYSA-N
XLogP3.12
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate (CID 169207169) is methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate is COC(=O)c1c(N)c2cc(Br)ccc2n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate?
The InChIKey is JJPAVRBJVCNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-17(22)14-15(19)12-9-10(18)7-8-13(12)20(16(14)21)11-5-3-2-4-6-11/h2-9H,19H2,1H3.
What are the key properties of methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate?
methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate is sourced from PubChem (CID 169207169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).