(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile

C13H11NO — CID 11830381

IUPAC(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
SMILESN#C/C=C1\CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H11NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6,8H2/b10-5+
InChIKeyTUFWVKLKUFXARX-BJMVGYQFSA-N
MW197.24 g/mol
LogP2.47
Rot. Bonds

About (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile

(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile (PubChem CID 11830381) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
PubChem CID11830381
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
SMILESN#C/C=C1\CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H11NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6,8H2/b10-5+
InChIKeyTUFWVKLKUFXARX-BJMVGYQFSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile (CID 11830381) is (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile is N#C/C=C1\CCc2ccc3c(c21)CCO3.
What is the InChIKey of (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
The InChIKey is TUFWVKLKUFXARX-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H11NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6,8H2/b10-5+.
What are the key properties of (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile?
(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile is sourced from PubChem (CID 11830381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).