1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone

C11H14N4O3 — CID 171879579

IUPAC1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H14N4O3/c1-7(16)8-4-9(6-13-5-8)11(18)10(17)2-3-14-15-12/h4-6,10-11,17-18H,2-3H2,1H3
InChIKeyMNFWPBOMYQCUSF-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.38
Rot. Bonds6

About 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone

1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone (PubChem CID 171879579) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
PubChem CID171879579
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C11H14N4O3/c1-7(16)8-4-9(6-13-5-8)11(18)10(17)2-3-14-15-12/h4-6,10-11,17-18H,2-3H2,1H3
InChIKeyMNFWPBOMYQCUSF-UHFFFAOYSA-N
XLogP1.38
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
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

methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
4-azido-1-(5-hydroxy-3-pyridinyl)butane-1,2-diol
CID 171878967
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
CID 171879921
4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899288
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone (CID 171879579) is 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone is CC(=O)c1cncc(C(O)C(O)CCN=[N+]=[N-])c1.
What is the InChIKey of 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone?
The InChIKey is MNFWPBOMYQCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(16)8-4-9(6-13-5-8)11(18)10(17)2-3-14-15-12/h4-6,10-11,17-18H,2-3H2,1H3.
What are the key properties of 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone?
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone has a molecular weight of 250.26 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 171879579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).