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

Related Compounds

2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate
CID 141060040
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate
CID 86753033
ethyl 2-ethoxy-2-ethylquinoline-1-carboxylate
CID 159016591
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl 4-[[1-(2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108978650
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
2,3-dihydroindole-1-carbothioic S-acid;propanamide
CID 87347076
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137

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).