5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile

C18H18N2O — CID 162685602

IUPAC5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
SMILES[2H]C1([2H])COc2c(-c3ccc(C(C)C)cc3)cc(N)c(C#N)c21
InChIInChI=1S/C18H18N2O/c1-11(2)12-3-5-13(6-4-12)15-9-17(20)16(10-19)14-7-8-21-18(14)15/h3-6,9,11H,7-8,20H2,1-2H3/i7D2
InChIKeyRKXZQYHXEPPSCH-RJSZUWSASA-N
MW280.37 g/mol
LogP3.87
Rot. Bonds2

About 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile

5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile (PubChem CID 162685602) has the molecular formula C18H18N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
PubChem CID162685602
Molecular FormulaC18H18N2O
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
SMILES[2H]C1([2H])COc2c(-c3ccc(C(C)C)cc3)cc(N)c(C#N)c21
InChIInChI=1S/C18H18N2O/c1-11(2)12-3-5-13(6-4-12)15-9-17(20)16(10-19)14-7-8-21-18(14)15/h3-6,9,11H,7-8,20H2,1-2H3/i7D2
InChIKeyRKXZQYHXEPPSCH-RJSZUWSASA-N
XLogP3.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile (CID 162685602) is 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile is [2H]C1([2H])COc2c(-c3ccc(C(C)C)cc3)cc(N)c(C#N)c21.
What is the InChIKey of 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile?
The InChIKey is RKXZQYHXEPPSCH-RJSZUWSASA-N. The full InChI is InChI=1S/C18H18N2O/c1-11(2)12-3-5-13(6-4-12)15-9-17(20)16(10-19)14-7-8-21-18(14)15/h3-6,9,11H,7-8,20H2,1-2H3/i7D2.
What are the key properties of 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile?
5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 162685602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).