ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate

C19H13BrN2O2 — CID 140791884

IUPACethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(Br)c(C(=O)OCC)cnc23)cc1
InChIInChI=1S/C19H13BrN2O2/c1-3-24-19(23)16-11-22-18-14(5-4-6-15(18)17(16)20)12-7-9-13(21-2)10-8-12/h4-11H,3H2,1H3
InChIKeyDHUHCMXQKCFJTB-UHFFFAOYSA-N
MW381.23 g/mol
LogP5.39
Rot. Bonds3

About ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate

ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate (PubChem CID 140791884) has the molecular formula C19H13BrN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate
PubChem CID140791884
Molecular FormulaC19H13BrN2O2
Molecular Weight381.23 g/mol
Exact Mass380.02
IUPAC Nameethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(Br)c(C(=O)OCC)cnc23)cc1
InChIInChI=1S/C19H13BrN2O2/c1-3-24-19(23)16-11-22-18-14(5-4-6-15(18)17(16)20)12-7-9-13(21-2)10-8-12/h4-11H,3H2,1H3
InChIKeyDHUHCMXQKCFJTB-UHFFFAOYSA-N
XLogP5.39
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881977
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
ethyl 8-methoxy-4-[4-(2-methoxyphenyl)phenyl]quinoline-3-carboxylate
CID 162662540
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
CID 140791922
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethyl 5-(2-methyl-1,3-oxazol-5-yl)naphthalene-1-carboxylate
CID 54115065
ethyl 2-(2-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022472
ethyl 4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 62250848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate (CID 140791884) is ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(Br)c(C(=O)OCC)cnc23)cc1.
What is the InChIKey of ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate?
The InChIKey is DHUHCMXQKCFJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2/c1-3-24-19(23)16-11-22-18-14(5-4-6-15(18)17(16)20)12-7-9-13(21-2)10-8-12/h4-11H,3H2,1H3.
What are the key properties of ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate?
ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate is sourced from PubChem (CID 140791884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).