9-imidazol-1-ylnonan-2-one;hydrochloride

C12H21ClN2O — CID 45263987

IUPAC9-imidazol-1-ylnonan-2-one;hydrochloride
SMILESCC(=O)CCCCCCCn1ccnc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14;/h8,10-11H,2-7,9H2,1H3;1H
InChIKeySOYJHYJQIZWLIZ-UHFFFAOYSA-N
MW244.77 g/mol
LogP3.23
Rot. Bonds8

About 9-imidazol-1-ylnonan-2-one;hydrochloride

9-imidazol-1-ylnonan-2-one;hydrochloride (PubChem CID 45263987) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 9-imidazol-1-ylnonan-2-one;hydrochloride.

Molecular Properties

Compound Name9-imidazol-1-ylnonan-2-one;hydrochloride
PubChem CID45263987
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name9-imidazol-1-ylnonan-2-one;hydrochloride
SMILESCC(=O)CCCCCCCn1ccnc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14;/h8,10-11H,2-7,9H2,1H3;1H
InChIKeySOYJHYJQIZWLIZ-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-imidazol-1-ylnonan-2-one;hydrochloride?
The IUPAC name of 9-imidazol-1-ylnonan-2-one;hydrochloride (CID 45263987) is 9-imidazol-1-ylnonan-2-one;hydrochloride.
What is the SMILES notation for 9-imidazol-1-ylnonan-2-one;hydrochloride?
The canonical SMILES for 9-imidazol-1-ylnonan-2-one;hydrochloride is CC(=O)CCCCCCCn1ccnc1.Cl.
What is the InChIKey of 9-imidazol-1-ylnonan-2-one;hydrochloride?
The InChIKey is SOYJHYJQIZWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14;/h8,10-11H,2-7,9H2,1H3;1H.
What are the key properties of 9-imidazol-1-ylnonan-2-one;hydrochloride?
9-imidazol-1-ylnonan-2-one;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-imidazol-1-ylnonan-2-one;hydrochloride is sourced from PubChem (CID 45263987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).