9-(1H-imidazol-5-yl)nonanoic acid

C12H20N2O2 — CID 162757909

IUPAC9-(1H-imidazol-5-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cnc[nH]1
InChIInChI=1S/C12H20N2O2/c15-12(16)8-6-4-2-1-3-5-7-11-9-13-10-14-11/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyPTBWIYAVWQMFGV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.77
Rot. Bonds9

About 9-(1H-imidazol-5-yl)nonanoic acid

9-(1H-imidazol-5-yl)nonanoic acid (PubChem CID 162757909) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 9-(1H-imidazol-5-yl)nonanoic acid.

Molecular Properties

Compound Name9-(1H-imidazol-5-yl)nonanoic acid
PubChem CID162757909
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name9-(1H-imidazol-5-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cnc[nH]1
InChIInChI=1S/C12H20N2O2/c15-12(16)8-6-4-2-1-3-5-7-11-9-13-10-14-11/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyPTBWIYAVWQMFGV-UHFFFAOYSA-N
XLogP2.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-imidazol-5-yl)nonanoic acid?
The IUPAC name of 9-(1H-imidazol-5-yl)nonanoic acid (CID 162757909) is 9-(1H-imidazol-5-yl)nonanoic acid.
What is the SMILES notation for 9-(1H-imidazol-5-yl)nonanoic acid?
The canonical SMILES for 9-(1H-imidazol-5-yl)nonanoic acid is O=C(O)CCCCCCCCc1cnc[nH]1.
What is the InChIKey of 9-(1H-imidazol-5-yl)nonanoic acid?
The InChIKey is PTBWIYAVWQMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(16)8-6-4-2-1-3-5-7-11-9-13-10-14-11/h9-10H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 9-(1H-imidazol-5-yl)nonanoic acid?
9-(1H-imidazol-5-yl)nonanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-imidazol-5-yl)nonanoic acid is sourced from PubChem (CID 162757909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).