4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol

C9H11N5O4 — CID 171879453

IUPAC4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N5O4/c10-13-12-4-3-7(15)9(16)6-1-2-8(11-5-6)14(17)18/h1-2,5,7,9,15-16H,3-4H2
InChIKeyYMQAQHMVBQTDQH-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.08
Rot. Bonds6

About 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol

4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171879453) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171879453
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N5O4/c10-13-12-4-3-7(15)9(16)6-1-2-8(11-5-6)14(17)18/h1-2,5,7,9,15-16H,3-4H2
InChIKeyYMQAQHMVBQTDQH-UHFFFAOYSA-N
XLogP1.08
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.08
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171881245
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
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
3,4-dihydroxy-4-(6-nitro-3-pyridinyl)butanamide
CID 171899162
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
CID 171879277
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol (CID 171879453) is 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is YMQAQHMVBQTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-13-12-4-3-7(15)9(16)6-1-2-8(11-5-6)14(17)18/h1-2,5,7,9,15-16H,3-4H2.
What are the key properties of 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol?
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 253.22 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171879453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).