methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

C10H11NO3 — CID 131531096

IUPACmethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C10H11NO3/c1-14-10(13)8-7-4-2-3-6(7)5-11-9(8)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyXFUSSLVYRWSHOQ-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.65
Rot. Bonds1

About methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (PubChem CID 131531096) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
PubChem CID131531096
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C10H11NO3/c1-14-10(13)8-7-4-2-3-6(7)5-11-9(8)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyXFUSSLVYRWSHOQ-UHFFFAOYSA-N
XLogP0.65
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021602
methyl 7-fluoro-3-oxo-2H-isoquinoline-4-carboxylate
CID 88021630
Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 356113
ethyl 5-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 121234870
methyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 130084002
methyl 5-(difluoromethyl)-4-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 130084014
methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 133101750
methyl 5-(aminomethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133102922
methyl 4-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133102931
ethyl 4-(difluoromethyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 133103423
ethyl 5-(difluoromethyl)-4-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 133103433
ethyl 5-(difluoromethyl)-4-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106054

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (CID 131531096) is methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is COC(=O)c1c2c(c[nH]c1=O)CCC2.
What is the InChIKey of methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The InChIKey is XFUSSLVYRWSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-10(13)8-7-4-2-3-6(7)5-11-9(8)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate has a molecular weight of 193.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 131531096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).