ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate

C13H13Br2N3O3 — CID 103416812

IUPACethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)cc(Br)c(OC)c2c1NN
InChIInChI=1S/C13H13Br2N3O3/c1-3-21-13(19)6-5-17-11-7(14)4-8(15)12(20-2)9(11)10(6)18-16/h4-5H,3,16H2,1-2H3,(H,17,18)
InChIKeyKPWJWUORLGBFID-UHFFFAOYSA-N
MW419.07 g/mol
LogP3.23
Rot. Bonds4

About ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate

ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate (PubChem CID 103416812) has the molecular formula C13H13Br2N3O3 and a molecular weight of 419.07 g/mol. Its IUPAC name is ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate
PubChem CID103416812
Molecular FormulaC13H13Br2N3O3
Molecular Weight419.07 g/mol
Exact Mass416.93
IUPAC Nameethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(Br)cc(Br)c(OC)c2c1NN
InChIInChI=1S/C13H13Br2N3O3/c1-3-21-13(19)6-5-17-11-7(14)4-8(15)12(20-2)9(11)10(6)18-16/h4-5H,3,16H2,1-2H3,(H,17,18)
InChIKeyKPWJWUORLGBFID-UHFFFAOYSA-N
XLogP3.23
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.07
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-hydrazinyl-5,8-dimethylquinoline-3-carboxylate
CID 62250481
ethyl 7-fluoro-4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 114261072
ethyl 8-bromo-6-chloro-4-(propylamino)quinoline-3-carboxylate
CID 81256553
ethyl 4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 62250848
ethyl 6-chloro-4-hydrazinyl-7-methoxyquinoline-3-carboxylate
CID 107623171
ethyl 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carboxylate
CID 63486785
ethyl 8-methoxy-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 54773049
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 4-hydrazinyl-8-propan-2-ylquinoline-3-carboxylate
CID 62252346
methyl 6,8-dibromo-4-ethoxy-5-methoxyquinoline-2-carboxylate
CID 103416918
ethyl 8-bromo-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 86692233
ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
CID 62809371

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate (CID 103416812) is ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2c(Br)cc(Br)c(OC)c2c1NN.
What is the InChIKey of ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate?
The InChIKey is KPWJWUORLGBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O3/c1-3-21-13(19)6-5-17-11-7(14)4-8(15)12(20-2)9(11)10(6)18-16/h4-5H,3,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate?
ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate has a molecular weight of 419.07 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dibromo-4-hydrazinyl-5-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 103416812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).