2-(2-nitroimidazol-1-yl)propanoic acid

C6H7N3O4 — CID 68807974

IUPAC2-(2-nitroimidazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4(5(10)11)8-3-2-7-6(8)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyRQSDZDWXSOEDHB-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.44
Rot. Bonds3

About 2-(2-nitroimidazol-1-yl)propanoic acid

2-(2-nitroimidazol-1-yl)propanoic acid (PubChem CID 68807974) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(2-nitroimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-nitroimidazol-1-yl)propanoic acid
PubChem CID68807974
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name2-(2-nitroimidazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4(5(10)11)8-3-2-7-6(8)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyRQSDZDWXSOEDHB-UHFFFAOYSA-N
XLogP0.44
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-nitroimidazol-1-yl)propanoic acid?
The IUPAC name of 2-(2-nitroimidazol-1-yl)propanoic acid (CID 68807974) is 2-(2-nitroimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(2-nitroimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-(2-nitroimidazol-1-yl)propanoic acid is CC(C(=O)O)n1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroimidazol-1-yl)propanoic acid?
The InChIKey is RQSDZDWXSOEDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-4(5(10)11)8-3-2-7-6(8)9(12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 2-(2-nitroimidazol-1-yl)propanoic acid?
2-(2-nitroimidazol-1-yl)propanoic acid has a molecular weight of 185.14 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroimidazol-1-yl)propanoic acid is sourced from PubChem (CID 68807974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).