4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol

C7H10N6O4 — CID 171879277

IUPAC4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10N6O4/c8-12-10-2-1-4(14)6(15)7-9-3-5(11-7)13(16)17/h3-4,6,14-15H,1-2H2,(H,9,11)
InChIKeyZEGQVCULJVMVQX-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.41
Rot. Bonds6

About 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol

4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol (PubChem CID 171879277) has the molecular formula C7H10N6O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
PubChem CID171879277
Molecular FormulaC7H10N6O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10N6O4/c8-12-10-2-1-4(14)6(15)7-9-3-5(11-7)13(16)17/h3-4,6,14-15H,1-2H2,(H,9,11)
InChIKeyZEGQVCULJVMVQX-UHFFFAOYSA-N
XLogP0.41
TPSA161.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.41
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol (CID 171879277) is 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol?
The InChIKey is ZEGQVCULJVMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6O4/c8-12-10-2-1-4(14)6(15)7-9-3-5(11-7)13(16)17/h3-4,6,14-15H,1-2H2,(H,9,11).
What are the key properties of 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol?
4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol has a molecular weight of 242.19 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol is sourced from PubChem (CID 171879277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).