8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one

C12H15NO2 — CID 170343650

IUPAC8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one
SMILESCN1CCC2=C(C=C(CO)C=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-13-6-5-10-4-2-3-9(8-14)7-11(10)12(13)15/h2-3,7,14H,4-6,8H2,1H3
InChIKeyGBCJKNQCXRLMFW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.02
Rot. Bonds1

About 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one

8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one (PubChem CID 170343650) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one
PubChem CID170343650
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one
SMILESCN1CCC2=C(C=C(CO)C=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-13-6-5-10-4-2-3-9(8-14)7-11(10)12(13)15/h2-3,7,14H,4-6,8H2,1H3
InChIKeyGBCJKNQCXRLMFW-UHFFFAOYSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one?
The IUPAC name of 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one (CID 170343650) is 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one.
What is the SMILES notation for 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one?
The canonical SMILES for 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one is CN1CCC2=C(C=C(CO)C=CC2)C1=O.
What is the InChIKey of 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one?
The InChIKey is GBCJKNQCXRLMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-6-5-10-4-2-3-9(8-14)7-11(10)12(13)15/h2-3,7,14H,4-6,8H2,1H3.
What are the key properties of 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one?
8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2-methyl-4,5-dihydro-3H-cyclohepta[c]pyridin-1-one is sourced from PubChem (CID 170343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).