2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile

C14H6N2O2 — CID 170222038

IUPAC2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC(=O)c2oc3ccccc3c21
InChIInChI=1S/C14H6N2O2/c15-6-8(7-16)10-5-11(17)14-13(10)9-3-1-2-4-12(9)18-14/h1-4H,5H2
InChIKeyMFTQYJNFKONBOP-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.82
Rot. Bonds

About 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile

2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile (PubChem CID 170222038) has the molecular formula C14H6N2O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile
PubChem CID170222038
Molecular FormulaC14H6N2O2
Molecular Weight234.21 g/mol
Exact Mass234.04
IUPAC Name2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC(=O)c2oc3ccccc3c21
InChIInChI=1S/C14H6N2O2/c15-6-8(7-16)10-5-11(17)14-13(10)9-3-1-2-4-12(9)18-14/h1-4H,5H2
InChIKeyMFTQYJNFKONBOP-UHFFFAOYSA-N
XLogP2.82
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
4-[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]phenol
CID 139612412
2,3-diphenyl-1-benzofuran;2-hydroxyacetic acid
CID 70599531
(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-dibenzofuran-1-one
CID 154631405
2-(2-phenyl-1-benzofuran-3-yl)benzonitrile
CID 154714478
dibenzofuran;hydrate
CID 70610865
2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile
CID 176652862
2-phenyl-[1]benzofuro[2,3-c]pyrrole-1,3-dione
CID 171059839
3-phenyl-1-benzofuran-2-carboxylic acid
CID 13432338
2,3-bis(4-fluorophenyl)-1-benzofuran
CID 71732324
dibenzofuran;dihydrate;dihydrochloride
CID 21327105
2-phenyl-3H-[1]benzofuro[2,3-c]pyrrol-1-one
CID 171059840

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile?
The IUPAC name of 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile (CID 170222038) is 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile is N#CC(C#N)=C1CC(=O)c2oc3ccccc3c21.
What is the InChIKey of 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile?
The InChIKey is MFTQYJNFKONBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O2/c15-6-8(7-16)10-5-11(17)14-13(10)9-3-1-2-4-12(9)18-14/h1-4H,5H2.
What are the key properties of 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile?
2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile has a molecular weight of 234.21 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclopenta[b][1]benzofuran-1-ylidene)propanedinitrile is sourced from PubChem (CID 170222038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).