3,3-bis(1-methylimidazol-2-yl)propanoic acid

C11H14N4O2 — CID 11507648

IUPAC3,3-bis(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1nccn1C
InChIInChI=1S/C11H14N4O2/c1-14-5-3-12-10(14)8(7-9(16)17)11-13-4-6-15(11)2/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyVOIRQTNFPTZCFT-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.76
Rot. Bonds4

About 3,3-bis(1-methylimidazol-2-yl)propanoic acid

3,3-bis(1-methylimidazol-2-yl)propanoic acid (PubChem CID 11507648) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,3-bis(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3,3-bis(1-methylimidazol-2-yl)propanoic acid
PubChem CID11507648
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3,3-bis(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1nccn1C
InChIInChI=1S/C11H14N4O2/c1-14-5-3-12-10(14)8(7-9(16)17)11-13-4-6-15(11)2/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyVOIRQTNFPTZCFT-UHFFFAOYSA-N
XLogP0.76
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of 3,3-bis(1-methylimidazol-2-yl)propanoic acid (CID 11507648) is 3,3-bis(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3,3-bis(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for 3,3-bis(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1C(CC(=O)O)c1nccn1C.
What is the InChIKey of 3,3-bis(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is VOIRQTNFPTZCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-14-5-3-12-10(14)8(7-9(16)17)11-13-4-6-15(11)2/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3,3-bis(1-methylimidazol-2-yl)propanoic acid?
3,3-bis(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 11507648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).