7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene

C18H21NO — CID 143862250

IUPAC7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene
SMILESCC1=CCC2=C(C=C1)NC(=O)CC2.Cc1ccccc1
InChIInChI=1S/C11H13NO.C7H8/c1-8-2-4-9-5-7-11(13)12-10(9)6-3-8;1-7-5-3-2-4-6-7/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-6H,1H3
InChIKeyAVSPFNCFEHTMNV-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.05
Rot. Bonds

About 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene

7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene (PubChem CID 143862250) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene.

Molecular Properties

Compound Name7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene
PubChem CID143862250
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene
SMILESCC1=CCC2=C(C=C1)NC(=O)CC2.Cc1ccccc1
InChIInChI=1S/C11H13NO.C7H8/c1-8-2-4-9-5-7-11(13)12-10(9)6-3-8;1-7-5-3-2-4-6-7/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-6H,1H3
InChIKeyAVSPFNCFEHTMNV-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one
CID 143845418
CID 175350571
CID 175350571
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CID 101240530
benzene;toluene
CID 158487474
titanium(2+);toluene
CID 22023820
cyclododecanone;toluene
CID 158013409
oxomercury;toluene
CID 174717666
oxozinc;toluene
CID 174379116
pyrrolidine-2,5-dione;stilbene
CID 70488570
iridium;toluene
CID 160574470
toluene;hydrate
CID 22272177
ethane;toluene
CID 91350799

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene?
The IUPAC name of 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene (CID 143862250) is 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene.
What is the SMILES notation for 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene?
The canonical SMILES for 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene is CC1=CCC2=C(C=C1)NC(=O)CC2.Cc1ccccc1.
What is the InChIKey of 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene?
The InChIKey is AVSPFNCFEHTMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C7H8/c1-8-2-4-9-5-7-11(13)12-10(9)6-3-8;1-7-5-3-2-4-6-7/h2-3,6H,4-5,7H2,1H3,(H,12,13);2-6H,1H3.
What are the key properties of 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene?
7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene has a molecular weight of 267.37 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3,4,5-tetrahydrocyclohepta[b]pyridin-2-one;toluene is sourced from PubChem (CID 143862250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).