(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile

C11H9NO — CID 10103594

IUPAC(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1\OCc2ccccc21
InChIInChI=1S/C11H9NO/c1-8(6-12)11-10-5-3-2-4-9(10)7-13-11/h2-5H,7H2,1H3/b11-8+
InChIKeyXPJJDBJWKFAMAB-DHZHZOJOSA-N
MW171.20 g/mol
LogP2.47
Rot. Bonds

About (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile

(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile (PubChem CID 10103594) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile
PubChem CID10103594
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile
SMILESC/C(C#N)=C1\OCc2ccccc21
InChIInChI=1S/C11H9NO/c1-8(6-12)11-10-5-3-2-4-9(10)7-13-11/h2-5H,7H2,1H3/b11-8+
InChIKeyXPJJDBJWKFAMAB-DHZHZOJOSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
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-(3H-2-benzofuran-1-ylidene)propanenitrile?
The IUPAC name of (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile (CID 10103594) is (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile.
What is the SMILES notation for (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile?
The canonical SMILES for (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile is C/C(C#N)=C1\OCc2ccccc21.
What is the InChIKey of (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile?
The InChIKey is XPJJDBJWKFAMAB-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H9NO/c1-8(6-12)11-10-5-3-2-4-9(10)7-13-11/h2-5H,7H2,1H3/b11-8+.
What are the key properties of (2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile?
(2E)-2-(3H-2-benzofuran-1-ylidene)propanenitrile has a molecular weight of 171.20 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-(3H-2-benzofuran-1-ylidene)propanenitrile is sourced from PubChem (CID 10103594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).