4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid

C18H13BrN2O5 — CID 169207280

IUPAC4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C18H13BrN2O5/c1-26-18(25)14-15(20)12-7-4-10(19)8-13(12)21(16(14)22)11-5-2-9(3-6-11)17(23)24/h2-8H,20H2,1H3,(H,23,24)
InChIKeyOWIXDEGPNOTPST-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.82
Rot. Bonds3

About 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid

4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid (PubChem CID 169207280) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
PubChem CID169207280
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C18H13BrN2O5/c1-26-18(25)14-15(20)12-7-4-10(19)8-13(12)21(16(14)22)11-5-2-9(3-6-11)17(23)24/h2-8H,20H2,1H3,(H,23,24)
InChIKeyOWIXDEGPNOTPST-UHFFFAOYSA-N
XLogP2.82
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373
methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 176819903
methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207169
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
CID 169207167
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-bromo-1-(4-chloro-2-methylphenyl)-2-oxoquinoline-3-carboxylate
CID 169207198
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 169206986
methyl 4-amino-7-ethenyl-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207377
methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate
CID 169207009

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid?
The IUPAC name of 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid (CID 169207280) is 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid?
The InChIKey is OWIXDEGPNOTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-26-18(25)14-15(20)12-7-4-10(19)8-13(12)21(16(14)22)11-5-2-9(3-6-11)17(23)24/h2-8H,20H2,1H3,(H,23,24).
What are the key properties of 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid?
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid has a molecular weight of 417.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid is sourced from PubChem (CID 169207280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).