5-imidazol-1-yl-2-oxopentanoic acid

C8H10N2O3 — CID 174329319

IUPAC5-imidazol-1-yl-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCn1ccnc1
InChIInChI=1S/C8H10N2O3/c11-7(8(12)13)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H,12,13)
InChIKeyVDIMHWWAMCSIMG-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.32
Rot. Bonds5

About 5-imidazol-1-yl-2-oxopentanoic acid

5-imidazol-1-yl-2-oxopentanoic acid (PubChem CID 174329319) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-oxopentanoic acid.

Molecular Properties

Compound Name5-imidazol-1-yl-2-oxopentanoic acid
PubChem CID174329319
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name5-imidazol-1-yl-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCn1ccnc1
InChIInChI=1S/C8H10N2O3/c11-7(8(12)13)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H,12,13)
InChIKeyVDIMHWWAMCSIMG-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
carbonic acid;1-dodecylimidazole
CID 175596781
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
acetic acid;1-decylimidazole
CID 175546754
4-imidazol-1-ylbutanethioamide
CID 19417737
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
3-imidazol-1-ylpropanoyl chloride
CID 19872160
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
9-imidazol-1-yl-N-methylnonanamide
CID 12803322
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
8-imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-oxopentanoic acid?
The IUPAC name of 5-imidazol-1-yl-2-oxopentanoic acid (CID 174329319) is 5-imidazol-1-yl-2-oxopentanoic acid.
What is the SMILES notation for 5-imidazol-1-yl-2-oxopentanoic acid?
The canonical SMILES for 5-imidazol-1-yl-2-oxopentanoic acid is O=C(O)C(=O)CCCn1ccnc1.
What is the InChIKey of 5-imidazol-1-yl-2-oxopentanoic acid?
The InChIKey is VDIMHWWAMCSIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-7(8(12)13)2-1-4-10-5-3-9-6-10/h3,5-6H,1-2,4H2,(H,12,13).
What are the key properties of 5-imidazol-1-yl-2-oxopentanoic acid?
5-imidazol-1-yl-2-oxopentanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-oxopentanoic acid is sourced from PubChem (CID 174329319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).