5-methyl-1-benzofuran-3-carbonitrile

C10H7NO — CID 82651994

IUPAC5-methyl-1-benzofuran-3-carbonitrile
SMILESCc1ccc2occ(C#N)c2c1
InChIInChI=1S/C10H7NO/c1-7-2-3-10-9(4-7)8(5-11)6-12-10/h2-4,6H,1H3
InChIKeyAXEVOTKRLZWMQC-UHFFFAOYSA-N
MW157.17 g/mol
LogP2.61
Rot. Bonds

About 5-methyl-1-benzofuran-3-carbonitrile

5-methyl-1-benzofuran-3-carbonitrile (PubChem CID 82651994) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 5-methyl-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-benzofuran-3-carbonitrile
PubChem CID82651994
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name5-methyl-1-benzofuran-3-carbonitrile
SMILESCc1ccc2occ(C#N)c2c1
InChIInChI=1S/C10H7NO/c1-7-2-3-10-9(4-7)8(5-11)6-12-10/h2-4,6H,1H3
InChIKeyAXEVOTKRLZWMQC-UHFFFAOYSA-N
XLogP2.61
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzofuran-3-carbonitrile?
The IUPAC name of 5-methyl-1-benzofuran-3-carbonitrile (CID 82651994) is 5-methyl-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 5-methyl-1-benzofuran-3-carbonitrile?
The canonical SMILES for 5-methyl-1-benzofuran-3-carbonitrile is Cc1ccc2occ(C#N)c2c1.
What is the InChIKey of 5-methyl-1-benzofuran-3-carbonitrile?
The InChIKey is AXEVOTKRLZWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c1-7-2-3-10-9(4-7)8(5-11)6-12-10/h2-4,6H,1H3.
What are the key properties of 5-methyl-1-benzofuran-3-carbonitrile?
5-methyl-1-benzofuran-3-carbonitrile has a molecular weight of 157.17 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 82651994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).