ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate

C14H18BrNO2 — CID 141123912

IUPACethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2CCC1(Br)CC
InChIInChI=1S/C14H18BrNO2/c1-3-14(15)10-9-11-7-5-6-8-12(11)16(14)13(17)18-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRUCLQEINFSENEL-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.10
Rot. Bonds2

About ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate

ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate (PubChem CID 141123912) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate
PubChem CID141123912
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2CCC1(Br)CC
InChIInChI=1S/C14H18BrNO2/c1-3-14(15)10-9-11-7-5-6-8-12(11)16(14)13(17)18-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRUCLQEINFSENEL-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate (CID 141123912) is ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccccc2CCC1(Br)CC.
What is the InChIKey of ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is RUCLQEINFSENEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-14(15)10-9-11-7-5-6-8-12(11)16(14)13(17)18-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate?
ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 141123912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).