3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile

C21H15NO2 — CID 24807050

IUPAC3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile
SMILESCc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(C#N)c1
InChIInChI=1S/C21H15NO2/c1-13-5-7-17-16(9-13)6-8-19-21(17)18(11-20(23)24-19)15-4-2-3-14(10-15)12-22/h2-10,18H,11H2,1H3
InChIKeyBKNXFYKRNIJWPK-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.46
Rot. Bonds1

About 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile

3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile (PubChem CID 24807050) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile
PubChem CID24807050
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile
SMILESCc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(C#N)c1
InChIInChI=1S/C21H15NO2/c1-13-5-7-17-16(9-13)6-8-19-21(17)18(11-20(23)24-19)15-4-2-3-14(10-15)12-22/h2-10,18H,11H2,1H3
InChIKeyBKNXFYKRNIJWPK-UHFFFAOYSA-N
XLogP4.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile?
The IUPAC name of 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile (CID 24807050) is 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile.
What is the SMILES notation for 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile?
The canonical SMILES for 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile is Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(C#N)c1.
What is the InChIKey of 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile?
The InChIKey is BKNXFYKRNIJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-13-5-7-17-16(9-13)6-8-19-21(17)18(11-20(23)24-19)15-4-2-3-14(10-15)12-22/h2-10,18H,11H2,1H3.
What are the key properties of 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile?
3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzonitrile is sourced from PubChem (CID 24807050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).