methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate

C10H8N4O2 — CID 151341903

IUPACmethyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN=[N+]=[N-])cn1
InChIInChI=1S/C10H8N4O2/c1-16-10(15)9-5-4-8(7-12-9)3-2-6-13-14-11/h4-5,7H,6H2,1H3
InChIKeyOKQTTZGAAFTCLR-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.53
Rot. Bonds2

About methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate

methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate (PubChem CID 151341903) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate
PubChem CID151341903
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Namemethyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN=[N+]=[N-])cn1
InChIInChI=1S/C10H8N4O2/c1-16-10(15)9-5-4-8(7-12-9)3-2-6-13-14-11/h4-5,7H,6H2,1H3
InChIKeyOKQTTZGAAFTCLR-UHFFFAOYSA-N
XLogP1.53
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate (CID 151341903) is methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate is COC(=O)c1ccc(C#CCN=[N+]=[N-])cn1.
What is the InChIKey of methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate?
The InChIKey is OKQTTZGAAFTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c1-16-10(15)9-5-4-8(7-12-9)3-2-6-13-14-11/h4-5,7H,6H2,1H3.
What are the key properties of methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate?
methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate has a molecular weight of 216.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-azidoprop-1-ynyl)pyridine-2-carboxylate is sourced from PubChem (CID 151341903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).