3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid

C10H12N2O2 — CID 79726247

IUPAC3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cncn1C1CC1)C(=O)O
InChIInChI=1S/C10H12N2O2/c1-7(10(13)14)4-9-5-11-6-12(9)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,13,14)
InChIKeyNSYGQWWZWKKNSC-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.71
Rot. Bonds3

About 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid

3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid (PubChem CID 79726247) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid
PubChem CID79726247
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cncn1C1CC1)C(=O)O
InChIInChI=1S/C10H12N2O2/c1-7(10(13)14)4-9-5-11-6-12(9)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,13,14)
InChIKeyNSYGQWWZWKKNSC-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid (CID 79726247) is 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid is CC(=Cc1cncn1C1CC1)C(=O)O.
What is the InChIKey of 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid?
The InChIKey is NSYGQWWZWKKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-7(10(13)14)4-9-5-11-6-12(9)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid?
3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazol-4-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 79726247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).