(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C18H16ClNO5 — CID 94882179

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H16ClNO5/c19-13-4-11-7-23-9-25-16(11)12(5-13)8-24-18(22)14-6-10-2-1-3-15(10)20-17(14)21/h4-6H,1-3,7-9H2,(H,20,21)
InChIKeyJPAOVMHAUGTRDG-UHFFFAOYSA-N
MW361.78 g/mol
LogP2.74
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 94882179) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID94882179
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H16ClNO5/c19-13-4-11-7-23-9-25-16(11)12(5-13)8-24-18(22)14-6-10-2-1-3-15(10)20-17(14)21/h4-6H,1-3,7-9H2,(H,20,21)
InChIKeyJPAOVMHAUGTRDG-UHFFFAOYSA-N
XLogP2.74
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4780740
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974299
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 94882179) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c([nH]c1=O)CCC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is JPAOVMHAUGTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c19-13-4-11-7-23-9-25-16(11)12(5-13)8-24-18(22)14-6-10-2-1-3-15(10)20-17(14)21/h4-6H,1-3,7-9H2,(H,20,21).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 361.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 94882179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).