2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid

C9H13N3O4 — CID 114988358

IUPAC2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid
SMILESCCCC(C)(C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4/c1-3-4-9(2,8(13)14)11-5-7(10-6-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyLVNRNQGVHYXRKG-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid

2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid (PubChem CID 114988358) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid
PubChem CID114988358
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid
SMILESCCCC(C)(C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4/c1-3-4-9(2,8(13)14)11-5-7(10-6-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyLVNRNQGVHYXRKG-UHFFFAOYSA-N
XLogP1.39
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.39
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-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid?
The IUPAC name of 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid (CID 114988358) is 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid?
The canonical SMILES for 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid is CCCC(C)(C(=O)O)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid?
The InChIKey is LVNRNQGVHYXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-4-9(2,8(13)14)11-5-7(10-6-11)12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid?
2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid has a molecular weight of 227.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 114988358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).