1-methyl-3-oxobenzo[f]chromene-2-carbonitrile

C15H9NO2 — CID 900907

IUPAC1-methyl-3-oxobenzo[f]chromene-2-carbonitrile
SMILESCc1c(C#N)c(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C15H9NO2/c1-9-12(8-16)15(17)18-13-7-6-10-4-2-3-5-11(10)14(9)13/h2-7H,1H3
InChIKeyRGRGPGCLFUBENQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP3.13
Rot. Bonds

About 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile

1-methyl-3-oxobenzo[f]chromene-2-carbonitrile (PubChem CID 900907) has the molecular formula C15H9NO2 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxobenzo[f]chromene-2-carbonitrile
PubChem CID900907
Molecular FormulaC15H9NO2
Molecular Weight235.24 g/mol
Exact Mass235.06
IUPAC Name1-methyl-3-oxobenzo[f]chromene-2-carbonitrile
SMILESCc1c(C#N)c(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C15H9NO2/c1-9-12(8-16)15(17)18-13-7-6-10-4-2-3-5-11(10)14(9)13/h2-7H,1H3
InChIKeyRGRGPGCLFUBENQ-UHFFFAOYSA-N
XLogP3.13
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile?
The IUPAC name of 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile (CID 900907) is 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile?
The canonical SMILES for 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile is Cc1c(C#N)c(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile?
The InChIKey is RGRGPGCLFUBENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2/c1-9-12(8-16)15(17)18-13-7-6-10-4-2-3-5-11(10)14(9)13/h2-7H,1H3.
What are the key properties of 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile?
1-methyl-3-oxobenzo[f]chromene-2-carbonitrile has a molecular weight of 235.24 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxobenzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 900907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).