methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate

C17H14BrN3O3 — CID 169207070

IUPACmethyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccccc2N)c1=O
InChIInChI=1S/C17H14BrN3O3/c1-24-17(23)14-15(20)10-7-6-9(18)8-13(10)21(16(14)22)12-5-3-2-4-11(12)19/h2-8H,19-20H2,1H3
InChIKeyCDAOJPJQFBKERJ-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.70
Rot. Bonds2

About methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate

methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate (PubChem CID 169207070) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
PubChem CID169207070
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Namemethyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccccc2N)c1=O
InChIInChI=1S/C17H14BrN3O3/c1-24-17(23)14-15(20)10-7-6-9(18)8-13(10)21(16(14)22)12-5-3-2-4-11(12)19/h2-8H,19-20H2,1H3
InChIKeyCDAOJPJQFBKERJ-UHFFFAOYSA-N
XLogP2.70
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-{[(3-bromophenyl)methyl]amino}-6-fluoro-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 53063033
Methyl 4-{[(2-bromophenyl)methyl]amino}-6-fluoro-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 53063052
Methyl 4-amino-1-(4-aminophenyl)-7-bromo-8-fluoro-2-oxoquinoline-3-carboxylate
CID 169206978
Methyl 4-amino-1-(4-amino-2-fluorophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207037
Methyl 4-amino-1-(4-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207058
Methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate
CID 169207122
Methyl 4-amino-7-bromo-1-(4-chlorophenyl)-6-fluoro-2-oxoquinoline-3-carboxylate
CID 169207152
Methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207211
Methyl 4-amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylate
CID 169207266
Methyl 4-amino-1-(4-aminophenyl)-7-bromo-5-fluoro-2-oxoquinoline-3-carboxylate
CID 169207388
4-Amino-1-(4-aminophenyl)-7-bromo-6-fluoro-2-oxoquinoline-3-carboxylic acid
CID 170168280
methyl 7-bromo-6-fluoro-2-oxo-1H-quinoline-3-carboxylate
CID 176147115

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate (CID 169207070) is methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccccc2N)c1=O.
What is the InChIKey of methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate?
The InChIKey is CDAOJPJQFBKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-24-17(23)14-15(20)10-7-6-9(18)8-13(10)21(16(14)22)12-5-3-2-4-11(12)19/h2-8H,19-20H2,1H3.
What are the key properties of methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate?
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).