2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride

C11H18Cl2N2O2 — CID 12870510

IUPAC2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cl)CCCCCCn1ccnc1
InChIInChI=1S/C11H17ClN2O2.ClH/c12-10(11(15)16)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16);1H
InChIKeyUJHGNPYGAIJFAF-UHFFFAOYSA-N
MW281.18 g/mol
LogP2.95
Rot. Bonds8

About 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride

2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride (PubChem CID 12870510) has the molecular formula C11H18Cl2N2O2 and a molecular weight of 281.18 g/mol. Its IUPAC name is 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
PubChem CID12870510
Molecular FormulaC11H18Cl2N2O2
Molecular Weight281.18 g/mol
Exact Mass280.07
IUPAC Name2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cl)CCCCCCn1ccnc1
InChIInChI=1S/C11H17ClN2O2.ClH/c12-10(11(15)16)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16);1H
InChIKeyUJHGNPYGAIJFAF-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870433
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
acetic acid;1-decylimidazole
CID 175546754
1-(7-methyloctyl)imidazole
CID 59001100
carbonic acid;1-dodecylimidazole
CID 175596781
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
2-fluoro-5-imidazol-1-ylpentanal
CID 55266749
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
2-benzyl-6-imidazol-1-ylhexanoic acid
CID 70440938
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride?
The IUPAC name of 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride (CID 12870510) is 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride.
What is the SMILES notation for 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride?
The canonical SMILES for 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride is Cl.O=C(O)C(Cl)CCCCCCn1ccnc1.
What is the InChIKey of 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride?
The InChIKey is UJHGNPYGAIJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2.ClH/c12-10(11(15)16)5-3-1-2-4-7-14-8-6-13-9-14;/h6,8-10H,1-5,7H2,(H,15,16);1H.
What are the key properties of 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride?
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride has a molecular weight of 281.18 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride is sourced from PubChem (CID 12870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).