ethyl 2-carbonazidoylpyridine-3-carboxylate

C9H8N4O3 — CID 12628625

IUPACethyl 2-carbonazidoylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C9H8N4O3/c1-2-16-9(15)6-4-3-5-11-7(6)8(14)12-13-10/h3-5H,2H2,1H3
InChIKeyJVXFJIQISUZEND-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-carbonazidoylpyridine-3-carboxylate

ethyl 2-carbonazidoylpyridine-3-carboxylate (PubChem CID 12628625) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is ethyl 2-carbonazidoylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-carbonazidoylpyridine-3-carboxylate
PubChem CID12628625
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Nameethyl 2-carbonazidoylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C9H8N4O3/c1-2-16-9(15)6-4-3-5-11-7(6)8(14)12-13-10/h3-5H,2H2,1H3
InChIKeyJVXFJIQISUZEND-UHFFFAOYSA-N
XLogP1.71
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869
ethane;ethyl 3-aminopyridine-2-carboxylate
CID 143635646
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-chloroselanylpyridine-3-carboxylate
CID 145320288
ethyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79106249
bis(chloromethyl) pyridine-2,3-dicarboxylate
CID 139369418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbonazidoylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-carbonazidoylpyridine-3-carboxylate (CID 12628625) is ethyl 2-carbonazidoylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-carbonazidoylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-carbonazidoylpyridine-3-carboxylate is CCOC(=O)c1cccnc1C(=O)N=[N+]=[N-].
What is the InChIKey of ethyl 2-carbonazidoylpyridine-3-carboxylate?
The InChIKey is JVXFJIQISUZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-2-16-9(15)6-4-3-5-11-7(6)8(14)12-13-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-carbonazidoylpyridine-3-carboxylate?
ethyl 2-carbonazidoylpyridine-3-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbonazidoylpyridine-3-carboxylate is sourced from PubChem (CID 12628625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).