6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C18H19NO — CID 115982189

IUPAC6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1cccnc1CC1CCCc2ccccc2C1=O
InChIInChI=1S/C18H19NO/c1-13-6-5-11-19-17(13)12-15-9-4-8-14-7-2-3-10-16(14)18(15)20/h2-3,5-7,10-11,15H,4,8-9,12H2,1H3
InChIKeyYYWMMHSHZUDKGS-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.77
Rot. Bonds2

About 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 115982189) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID115982189
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCc1cccnc1CC1CCCc2ccccc2C1=O
InChIInChI=1S/C18H19NO/c1-13-6-5-11-19-17(13)12-15-9-4-8-14-7-2-3-10-16(14)18(15)20/h2-3,5-7,10-11,15H,4,8-9,12H2,1H3
InChIKeyYYWMMHSHZUDKGS-UHFFFAOYSA-N
XLogP3.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 115982189) is 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is Cc1cccnc1CC1CCCc2ccccc2C1=O.
What is the InChIKey of 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is YYWMMHSHZUDKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-6-5-11-19-17(13)12-15-9-4-8-14-7-2-3-10-16(14)18(15)20/h2-3,5-7,10-11,15H,4,8-9,12H2,1H3.
What are the key properties of 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 265.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 115982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).