4-(1-methylimidazol-2-yl)-4-oxobutanoic acid

C8H10N2O3 — CID 80503766

IUPAC4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
SMILESCn1ccnc1C(=O)CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-10-5-4-9-8(10)6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyHQKPHOBIXBWCDQ-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.47
Rot. Bonds4

About 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid

4-(1-methylimidazol-2-yl)-4-oxobutanoic acid (PubChem CID 80503766) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
PubChem CID80503766
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
SMILESCn1ccnc1C(=O)CCC(=O)O
InChIInChI=1S/C8H10N2O3/c1-10-5-4-9-8(10)6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyHQKPHOBIXBWCDQ-UHFFFAOYSA-N
XLogP0.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-1-(1-methylimidazol-2-yl)propan-1-one
CID 115345823
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
5-amino-1-(1-methylimidazol-2-yl)hexan-1-one
CID 116610020
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
3-(furan-2-yl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 105101081
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 82474092
2-(cyclopropylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 82468293
1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589352
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-(2-bromophenyl)-1-(1-methylimidazol-2-yl)ethanone
CID 63977072

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid (CID 80503766) is 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid is Cn1ccnc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid?
The InChIKey is HQKPHOBIXBWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-10-5-4-9-8(10)6(11)2-3-7(12)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid?
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 80503766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).