methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate

C11H14N4O4 — CID 171879918

IUPACmethyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])cn1
InChIInChI=1S/C11H14N4O4/c1-19-11(18)8-3-2-7(6-13-8)10(17)9(16)4-5-14-15-12/h2-3,6,9-10,16-17H,4-5H2,1H3
InChIKeySEOKXLJYLLWOAP-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.96
Rot. Bonds6

About methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate

methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate (PubChem CID 171879918) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
PubChem CID171879918
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Namemethyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])cn1
InChIInChI=1S/C11H14N4O4/c1-19-11(18)8-3-2-7(6-13-8)10(17)9(16)4-5-14-15-12/h2-3,6,9-10,16-17H,4-5H2,1H3
InChIKeySEOKXLJYLLWOAP-UHFFFAOYSA-N
XLogP0.96
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 170826111
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
CID 171870683
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(1H-pyrazol-4-yl)butane-1,2-diol
CID 171878849
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate (CID 171879918) is methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])cn1.
What is the InChIKey of methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
The InChIKey is SEOKXLJYLLWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-19-11(18)8-3-2-7(6-13-8)10(17)9(16)4-5-14-15-12/h2-3,6,9-10,16-17H,4-5H2,1H3.
What are the key properties of methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate?
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate is sourced from PubChem (CID 171879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).