8-imidazol-1-yloct-2-ynoic acid;hydrochloride

C11H15ClN2O2 — CID 12870461

IUPAC8-imidazol-1-yloct-2-ynoic acid;hydrochloride
SMILESCl.O=C(O)C#CCCCCCn1ccnc1
InChIInChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-3,5,8H2,(H,14,15);1H
InChIKeyOKTDVGYRDAHBMK-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.95
Rot. Bonds5

About 8-imidazol-1-yloct-2-ynoic acid;hydrochloride

8-imidazol-1-yloct-2-ynoic acid;hydrochloride (PubChem CID 12870461) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 8-imidazol-1-yloct-2-ynoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yloct-2-ynoic acid;hydrochloride
PubChem CID12870461
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name8-imidazol-1-yloct-2-ynoic acid;hydrochloride
SMILESCl.O=C(O)C#CCCCCCn1ccnc1
InChIInChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-3,5,8H2,(H,14,15);1H
InChIKeyOKTDVGYRDAHBMK-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yloct-2-ynoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yloct-2-ynoic acid;hydrochloride (CID 12870461) is 8-imidazol-1-yloct-2-ynoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yloct-2-ynoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yloct-2-ynoic acid;hydrochloride is Cl.O=C(O)C#CCCCCCn1ccnc1.
What is the InChIKey of 8-imidazol-1-yloct-2-ynoic acid;hydrochloride?
The InChIKey is OKTDVGYRDAHBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-3,5,8H2,(H,14,15);1H.
What are the key properties of 8-imidazol-1-yloct-2-ynoic acid;hydrochloride?
8-imidazol-1-yloct-2-ynoic acid;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yloct-2-ynoic acid;hydrochloride is sourced from PubChem (CID 12870461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).