4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile

C15H13N3O — CID 23365315

IUPAC4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile
SMILESCc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C
InChIInChI=1S/C15H13N3O/c1-10-11(2)19-15-12(7-16)3-4-13(14(10)15)8-18-6-5-17-9-18/h3-6,9H,8H2,1-2H3
InChIKeyACHBWPARVVWKQE-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.17
Rot. Bonds2

About 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile

4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile (PubChem CID 23365315) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile
PubChem CID23365315
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile
SMILESCc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C
InChIInChI=1S/C15H13N3O/c1-10-11(2)19-15-12(7-16)3-4-13(14(10)15)8-18-6-5-17-9-18/h3-6,9H,8H2,1-2H3
InChIKeyACHBWPARVVWKQE-UHFFFAOYSA-N
XLogP3.17
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile (CID 23365315) is 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile is Cc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile?
The InChIKey is ACHBWPARVVWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-11(2)19-15-12(7-16)3-4-13(14(10)15)8-18-6-5-17-9-18/h3-6,9H,8H2,1-2H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile?
4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2,3-dimethyl-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 23365315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).