ethyl 8-azido-4-oxoquinolizine-3-carboxylate

C12H10N4O3 — CID 20634157

IUPACethyl 8-azido-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2cc(N=[N+]=[N-])ccn2c1=O
InChIInChI=1S/C12H10N4O3/c1-2-19-12(18)10-4-3-9-7-8(14-15-13)5-6-16(9)11(10)17/h3-7H,2H2,1H3
InChIKeyGCPQENCTWXGJGM-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.42
Rot. Bonds3

About ethyl 8-azido-4-oxoquinolizine-3-carboxylate

ethyl 8-azido-4-oxoquinolizine-3-carboxylate (PubChem CID 20634157) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is ethyl 8-azido-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-azido-4-oxoquinolizine-3-carboxylate
PubChem CID20634157
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Nameethyl 8-azido-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2cc(N=[N+]=[N-])ccn2c1=O
InChIInChI=1S/C12H10N4O3/c1-2-19-12(18)10-4-3-9-7-8(14-15-13)5-6-16(9)11(10)17/h3-7H,2H2,1H3
InChIKeyGCPQENCTWXGJGM-UHFFFAOYSA-N
XLogP2.42
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-amino-4-oxoquinolizine-3-carboxylate
CID 20634156
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 3-azido-5-chlorobenzoate
CID 150920068
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
ethyl 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
ethyl 2-carbonazidoylpyridine-3-carboxylate
CID 12628625
ethyl 7-[bromo(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylate
CID 146264603
ethyl 6-chloro-4-oxoquinolizine-3-carboxylate
CID 163320844
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 8-chloro-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 56608591

Frequently Asked Questions

What is the IUPAC name of ethyl 8-azido-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 8-azido-4-oxoquinolizine-3-carboxylate (CID 20634157) is ethyl 8-azido-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-azido-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 8-azido-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2cc(N=[N+]=[N-])ccn2c1=O.
What is the InChIKey of ethyl 8-azido-4-oxoquinolizine-3-carboxylate?
The InChIKey is GCPQENCTWXGJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-2-19-12(18)10-4-3-9-7-8(14-15-13)5-6-16(9)11(10)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 8-azido-4-oxoquinolizine-3-carboxylate?
ethyl 8-azido-4-oxoquinolizine-3-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-azido-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 20634157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).