5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid

C11H14N4O4 — CID 171879921

IUPAC5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C(O)C(O)CCN=[N+]=[N-])cnc1C(=O)O
InChIInChI=1S/C11H14N4O4/c1-6-4-7(5-13-9(6)11(18)19)10(17)8(16)2-3-14-15-12/h4-5,8,10,16-17H,2-3H2,1H3,(H,18,19)
InChIKeyTXRXMLPKBJLDFE-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.18
Rot. Bonds6

About 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid

5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid (PubChem CID 171879921) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
PubChem CID171879921
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(C(O)C(O)CCN=[N+]=[N-])cnc1C(=O)O
InChIInChI=1S/C11H14N4O4/c1-6-4-7(5-13-9(6)11(18)19)10(17)8(16)2-3-14-15-12/h4-5,8,10,16-17H,2-3H2,1H3,(H,18,19)
InChIKeyTXRXMLPKBJLDFE-UHFFFAOYSA-N
XLogP1.18
TPSA139.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
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

3-(4-azido-1,2-dihydroxybutyl)-5-methylpyridine-2-carboxylic acid
CID 171879919
5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylic acid
CID 170828477
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579
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
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
4-azido-1-(5-hydroxy-3-pyridinyl)butane-1,2-diol
CID 171878967
1-(6-amino-4-methyl-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171879144

Frequently Asked Questions

What is the IUPAC name of 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid (CID 171879921) is 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid is Cc1cc(C(O)C(O)CCN=[N+]=[N-])cnc1C(=O)O.
What is the InChIKey of 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid?
The InChIKey is TXRXMLPKBJLDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6-4-7(5-13-9(6)11(18)19)10(17)8(16)2-3-14-15-12/h4-5,8,10,16-17H,2-3H2,1H3,(H,18,19).
What are the key properties of 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid?
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 171879921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).