ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate

C12H12N4O3 — CID 23157148

IUPACethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate
SMILESCCOC(=O)C1(N=[N+]=[N-])CCc2cccnc2C1=O
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)12(15-16-13)6-5-8-4-3-7-14-9(8)10(12)17/h3-4,7H,2,5-6H2,1H3
InChIKeyXXYXIRPRRFJMQO-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.82
Rot. Bonds3

About ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate

ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate (PubChem CID 23157148) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate
PubChem CID23157148
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Nameethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate
SMILESCCOC(=O)C1(N=[N+]=[N-])CCc2cccnc2C1=O
InChIInChI=1S/C12H12N4O3/c1-2-19-11(18)12(15-16-13)6-5-8-4-3-7-14-9(8)10(12)17/h3-4,7H,2,5-6H2,1H3
InChIKeyXXYXIRPRRFJMQO-UHFFFAOYSA-N
XLogP1.82
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.82
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-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

ethyl 2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)acetate
CID 172740654
ethyl 2-carbonazidoylpyridine-3-carboxylate
CID 12628625
methyl 7-amino-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
CID 83907472
ethyl 4-azidopiperidine-4-carboxylate
CID 150250309
ethyl (3R)-3-amino-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
CID 25179522
methyl (2R)-2-azido-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11195606
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
CID 146276960
ethyl 2-(4,5-dihydro-1H-pyrazol-3-yl)pyridine-3-carboxylate
CID 67712315
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
CID 69159814
7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 90296462

Frequently Asked Questions

What is the IUPAC name of ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate?
The IUPAC name of ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate (CID 23157148) is ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate.
What is the SMILES notation for ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate?
The canonical SMILES for ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate is CCOC(=O)C1(N=[N+]=[N-])CCc2cccnc2C1=O.
What is the InChIKey of ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate?
The InChIKey is XXYXIRPRRFJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-19-11(18)12(15-16-13)6-5-8-4-3-7-14-9(8)10(12)17/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate?
ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-azido-8-oxo-5,6-dihydroquinoline-7-carboxylate is sourced from PubChem (CID 23157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).