ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate

C15H17BrN2O3 — CID 146264603

IUPACethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(C(Br)N(C)C)cn2c1=O
InChIInChI=1S/C15H17BrN2O3/c1-4-21-15(20)12-8-7-11-6-5-10(13(16)17(2)3)9-18(11)14(12)19/h5-9,13H,4H2,1-3H3
InChIKeyHZORGFIBQIGWJZ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.43
Rot. Bonds4

About ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate

ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 146264603) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate
PubChem CID146264603
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nameethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2ccc(C(Br)N(C)C)cn2c1=O
InChIInChI=1S/C15H17BrN2O3/c1-4-21-15(20)12-8-7-11-6-5-10(13(16)17(2)3)9-18(11)14(12)19/h5-9,13H,4H2,1-3H3
InChIKeyHZORGFIBQIGWJZ-UHFFFAOYSA-N
XLogP2.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 8-amino-4-oxoquinolizine-3-carboxylate
CID 20634156
ethyl 6-chloro-4-oxoquinolizine-3-carboxylate
CID 163320844
ethyl 8-azido-4-oxoquinolizine-3-carboxylate
CID 20634157
ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 56608591
4-(1-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134643728
ethyl 1-(2-aminopropyl)-6-chloro-2-oxopyridine-3-carboxylate
CID 175531245
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 5-bromo-6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate;ethyl 6-methyl-2-oxo-1-propan-2-ylpyridine-3-carboxylate
CID 162207735

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate (CID 146264603) is ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2ccc(C(Br)N(C)C)cn2c1=O.
What is the InChIKey of ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is HZORGFIBQIGWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-4-21-15(20)12-8-7-11-6-5-10(13(16)17(2)3)9-18(11)14(12)19/h5-9,13H,4H2,1-3H3.
What are the key properties of ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate?
ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 146264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).