2-(2-prop-2-enylimidazol-1-yl)propanoic acid

C9H12N2O2 — CID 87879046

IUPAC2-(2-prop-2-enylimidazol-1-yl)propanoic acid
SMILESC=CCc1nccn1C(C)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-4-8-10-5-6-11(8)7(2)9(12)13/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKeyQRWIURHDUWTZJH-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.26
Rot. Bonds4

About 2-(2-prop-2-enylimidazol-1-yl)propanoic acid

2-(2-prop-2-enylimidazol-1-yl)propanoic acid (PubChem CID 87879046) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(2-prop-2-enylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylimidazol-1-yl)propanoic acid
PubChem CID87879046
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(2-prop-2-enylimidazol-1-yl)propanoic acid
SMILESC=CCc1nccn1C(C)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-4-8-10-5-6-11(8)7(2)9(12)13/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKeyQRWIURHDUWTZJH-UHFFFAOYSA-N
XLogP1.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethylpropyl)imidazol-1-yl]propanoic acid
CID 59352048
2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid
CID 62221450
2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid
CID 174675191
(2R)-2-(2-cyanoimidazol-1-yl)propanoic acid
CID 107427763
2-(2-nitroimidazol-1-yl)propanoic acid
CID 68807974
2-[2-(3-phenylpropyl)imidazol-1-yl]propanamide
CID 82558306
(2R)-2-(2-oxopyrimidin-1-yl)propanoic acid
CID 124508593
2-(ethylamino)-3-(2-ethylimidazol-1-yl)butanoic acid
CID 165495562
2-(2-ethylimidazol-1-yl)-N-pentan-2-ylpropanamide
CID 63810997
2-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanoic acid
CID 66403064
2-(2-ethylimidazol-1-yl)-1-piperazin-1-ylpropan-1-one
CID 61404917
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
CID 82558682

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylimidazol-1-yl)propanoic acid?
The IUPAC name of 2-(2-prop-2-enylimidazol-1-yl)propanoic acid (CID 87879046) is 2-(2-prop-2-enylimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(2-prop-2-enylimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-(2-prop-2-enylimidazol-1-yl)propanoic acid is C=CCc1nccn1C(C)C(=O)O.
What is the InChIKey of 2-(2-prop-2-enylimidazol-1-yl)propanoic acid?
The InChIKey is QRWIURHDUWTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-8-10-5-6-11(8)7(2)9(12)13/h3,5-7H,1,4H2,2H3,(H,12,13).
What are the key properties of 2-(2-prop-2-enylimidazol-1-yl)propanoic acid?
2-(2-prop-2-enylimidazol-1-yl)propanoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 87879046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).