8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride

C12H19ClN2O2 — CID 12870472

IUPAC8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride
SMILESC=C(CCCCCCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-10H,1-6,8H2,(H,15,16);1H
InChIKeyBTPNWRHEXUISDD-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.90
Rot. Bonds8

About 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride

8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride (PubChem CID 12870472) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride
PubChem CID12870472
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride
SMILESC=C(CCCCCCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-10H,1-6,8H2,(H,15,16);1H
InChIKeyBTPNWRHEXUISDD-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride (CID 12870472) is 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride is C=C(CCCCCCn1ccnc1)C(=O)O.Cl.
What is the InChIKey of 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride?
The InChIKey is BTPNWRHEXUISDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-10H,1-6,8H2,(H,15,16);1H.
What are the key properties of 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride?
8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-2-methylideneoctanoic acid;hydrochloride is sourced from PubChem (CID 12870472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).