2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C18H15ClN2O3 — CID 167838988

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(cn(Cc3cc(Cl)c4c(c3)OCCO4)c1=O)CCC2
InChIInChI=1S/C18H15ClN2O3/c19-15-6-11(7-16-17(15)24-5-4-23-16)9-21-10-12-2-1-3-13(12)14(8-20)18(21)22/h6-7,10H,1-5,9H2
InChIKeyURRDUNUZLPEKFG-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.68
Rot. Bonds2

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 167838988) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID167838988
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c2c(cn(Cc3cc(Cl)c4c(c3)OCCO4)c1=O)CCC2
InChIInChI=1S/C18H15ClN2O3/c19-15-6-11(7-16-17(15)24-5-4-23-16)9-21-10-12-2-1-3-13(12)14(8-20)18(21)22/h6-7,10H,1-5,9H2
InChIKeyURRDUNUZLPEKFG-UHFFFAOYSA-N
XLogP2.68
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 17474772
(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 30000940
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
CID 138056608
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 78862593
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 31875157
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one
CID 53498269
5-benzyl-6-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile
CID 13445840
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 18124778
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
CID 31807787
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 167838988) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is N#Cc1c2c(cn(Cc3cc(Cl)c4c(c3)OCCO4)c1=O)CCC2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is URRDUNUZLPEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-15-6-11(7-16-17(15)24-5-4-23-16)9-21-10-12-2-1-3-13(12)14(8-20)18(21)22/h6-7,10H,1-5,9H2.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 342.78 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 167838988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).