benzoic acid;1-methylpiperidin-4-one

C13H17NO3 — CID 155024090

IUPACbenzoic acid;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H11NO/c8-7(9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H2,1H3
InChIKeyUEXLEWXTXDVPGV-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds1

About benzoic acid;1-methylpiperidin-4-one

benzoic acid;1-methylpiperidin-4-one (PubChem CID 155024090) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzoic acid;1-methylpiperidin-4-one.

Molecular Properties

Compound Namebenzoic acid;1-methylpiperidin-4-one
PubChem CID155024090
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzoic acid;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H11NO/c8-7(9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H2,1H3
InChIKeyUEXLEWXTXDVPGV-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-methylpiperidin-4-one?
The IUPAC name of benzoic acid;1-methylpiperidin-4-one (CID 155024090) is benzoic acid;1-methylpiperidin-4-one.
What is the SMILES notation for benzoic acid;1-methylpiperidin-4-one?
The canonical SMILES for benzoic acid;1-methylpiperidin-4-one is CN1CCC(=O)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-methylpiperidin-4-one?
The InChIKey is UEXLEWXTXDVPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H11NO/c8-7(9)6-4-2-1-3-5-6;1-7-4-2-6(8)3-5-7/h1-5H,(H,8,9);2-5H2,1H3.
What are the key properties of benzoic acid;1-methylpiperidin-4-one?
benzoic acid;1-methylpiperidin-4-one has a molecular weight of 235.28 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-methylpiperidin-4-one is sourced from PubChem (CID 155024090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).