3,3-bis(1H-imidazol-2-yl)propanoic acid

C9H10N4O2 — CID 12053814

IUPAC3,3-bis(1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C9H10N4O2/c14-7(15)5-6(8-10-1-2-11-8)9-12-3-4-13-9/h1-4,6H,5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXHDXOSXXNIKYFB-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.74
Rot. Bonds4

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

3,3-bis(1H-imidazol-2-yl)propanoic acid (PubChem CID 12053814) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3,3-bis(1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3,3-bis(1H-imidazol-2-yl)propanoic acid
PubChem CID12053814
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name3,3-bis(1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C9H10N4O2/c14-7(15)5-6(8-10-1-2-11-8)9-12-3-4-13-9/h1-4,6H,5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXHDXOSXXNIKYFB-UHFFFAOYSA-N
XLogP0.74
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1H-imidazol-2-yl)propanoic acid?
The IUPAC name of 3,3-bis(1H-imidazol-2-yl)propanoic acid (CID 12053814) is 3,3-bis(1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3,3-bis(1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for 3,3-bis(1H-imidazol-2-yl)propanoic acid is O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 3,3-bis(1H-imidazol-2-yl)propanoic acid?
The InChIKey is XHDXOSXXNIKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c14-7(15)5-6(8-10-1-2-11-8)9-12-3-4-13-9/h1-4,6H,5H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3,3-bis(1H-imidazol-2-yl)propanoic acid?
3,3-bis(1H-imidazol-2-yl)propanoic acid has a molecular weight of 206.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 12053814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).