2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

C13H11N3O2 — CID 146165795

IUPAC2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC2=O)C1c1ccc[nH]1
InChIInChI=1S/C13H11N3O2/c14-6-8-11(9-2-1-5-16-9)7-3-4-10(17)12(7)18-13(8)15/h1-2,5,11,16H,3-4,15H2
InChIKeyJIAKEJMLRXIKQY-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.44
Rot. Bonds1

About 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile

2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (PubChem CID 146165795) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
PubChem CID146165795
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC2=O)C1c1ccc[nH]1
InChIInChI=1S/C13H11N3O2/c14-6-8-11(9-2-1-5-16-9)7-3-4-10(17)12(7)18-13(8)15/h1-2,5,11,16H,3-4,15H2
InChIKeyJIAKEJMLRXIKQY-UHFFFAOYSA-N
XLogP1.44
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile (CID 146165795) is 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is N#CC1=C(N)OC2=C(CCC2=O)C1c1ccc[nH]1.
What is the InChIKey of 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
The InChIKey is JIAKEJMLRXIKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-6-8-11(9-2-1-5-16-9)7-3-4-10(17)12(7)18-13(8)15/h1-2,5,11,16H,3-4,15H2.
What are the key properties of 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile?
2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-oxo-4-(1H-pyrrol-2-yl)-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile is sourced from PubChem (CID 146165795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).