2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile

C20H15N3O2 — CID 139218249

IUPAC2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile
SMILESC#CCN1C(=O)C2(OC(C#N)=C(C#N)C3CCCC32)c2ccccc21
InChIInChI=1S/C20H15N3O2/c1-2-10-23-17-9-4-3-7-16(17)20(19(23)24)15-8-5-6-13(15)14(11-21)18(12-22)25-20/h1,3-4,7,9,13,15H,5-6,8,10H2
InChIKeyACZISNNOEAWRNC-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.61
Rot. Bonds1

About 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile

2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile (PubChem CID 139218249) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile.

Molecular Properties

Compound Name2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile
PubChem CID139218249
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile
SMILESC#CCN1C(=O)C2(OC(C#N)=C(C#N)C3CCCC32)c2ccccc21
InChIInChI=1S/C20H15N3O2/c1-2-10-23-17-9-4-3-7-16(17)20(19(23)24)15-8-5-6-13(15)14(11-21)18(12-22)25-20/h1,3-4,7,9,13,15H,5-6,8,10H2
InChIKeyACZISNNOEAWRNC-UHFFFAOYSA-N
XLogP2.61
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile?
The IUPAC name of 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile (CID 139218249) is 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile.
What is the SMILES notation for 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile?
The canonical SMILES for 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile is C#CCN1C(=O)C2(OC(C#N)=C(C#N)C3CCCC32)c2ccccc21.
What is the InChIKey of 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile?
The InChIKey is ACZISNNOEAWRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-2-10-23-17-9-4-3-7-16(17)20(19(23)24)15-8-5-6-13(15)14(11-21)18(12-22)25-20/h1,3-4,7,9,13,15H,5-6,8,10H2.
What are the key properties of 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile?
2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile has a molecular weight of 329.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-oxo-1'-prop-2-ynylspiro[5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1,3'-indole]-3,4-dicarbonitrile is sourced from PubChem (CID 139218249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).