methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate

C16H11BrClN3O3 — CID 176819903

IUPACmethyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(Cl)nc2)c1=O
InChIInChI=1S/C16H11BrClN3O3/c1-24-16(23)13-14(19)10-4-2-8(17)6-11(10)21(15(13)22)9-3-5-12(18)20-7-9/h2-7H,19H2,1H3
InChIKeyORPZJHBJBHYWJI-UHFFFAOYSA-N
MW408.64 g/mol
LogP3.17
Rot. Bonds2

About methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate (PubChem CID 176819903) has the molecular formula C16H11BrClN3O3 and a molecular weight of 408.64 g/mol. Its IUPAC name is methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
PubChem CID176819903
Molecular FormulaC16H11BrClN3O3
Molecular Weight408.64 g/mol
Exact Mass406.97
IUPAC Namemethyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(Cl)nc2)c1=O
InChIInChI=1S/C16H11BrClN3O3/c1-24-16(23)13-14(19)10-4-2-8(17)6-11(10)21(15(13)22)9-3-5-12(18)20-7-9/h2-7H,19H2,1H3
InChIKeyORPZJHBJBHYWJI-UHFFFAOYSA-N
XLogP3.17
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-amino-7-bromo-1-[6-(1-hydroxyethyl)-3-pyridinyl]-2-oxoquinoline-3-carboxylate
CID 169207167
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-7-bromo-1-(4-chloro-2-methylphenyl)-2-oxoquinoline-3-carboxylate
CID 169207198
methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 169206986
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-1-[6-(1-hydroxyethyl)-3-pyridinyl]-7-iodo-2-oxoquinoline-3-carboxylate
CID 169207047
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207169
methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate
CID 169207009
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate (CID 176819903) is methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(Cl)nc2)c1=O.
What is the InChIKey of methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
The InChIKey is ORPZJHBJBHYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O3/c1-24-16(23)13-14(19)10-4-2-8(17)6-11(10)21(15(13)22)9-3-5-12(18)20-7-9/h2-7H,19H2,1H3.
What are the key properties of methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate has a molecular weight of 408.64 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 176819903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).