2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid

C6H7N3O6 — CID 170823780

IUPAC2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid
SMILESO=C(O)C(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6/c10-3(4(11)6(12)13)2-5(9(14)15)8-1-7-2/h1,3-4,10-11H,(H,7,8)(H,12,13)
InChIKeyJADXMVRSHZBYSX-UHFFFAOYSA-N
MW217.14 g/mol
LogP-1.20
Rot. Bonds4

About 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid

2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid (PubChem CID 170823780) has the molecular formula C6H7N3O6 and a molecular weight of 217.14 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid
PubChem CID170823780
Molecular FormulaC6H7N3O6
Molecular Weight217.14 g/mol
Exact Mass217.03
IUPAC Name2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid
SMILESO=C(O)C(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6/c10-3(4(11)6(12)13)2-5(9(14)15)8-1-7-2/h1,3-4,10-11H,(H,7,8)(H,12,13)
InChIKeyJADXMVRSHZBYSX-UHFFFAOYSA-N
XLogP-1.20
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid (CID 170823780) is 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid is O=C(O)C(O)C(O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid?
The InChIKey is JADXMVRSHZBYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O6/c10-3(4(11)6(12)13)2-5(9(14)15)8-1-7-2/h1,3-4,10-11H,(H,7,8)(H,12,13).
What are the key properties of 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid?
2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid has a molecular weight of 217.14 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 170823780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).