3-oxobenzo[f]chromene-2-carbonitrile

C14H7NO2 — CID 765543

IUPAC3-oxobenzo[f]chromene-2-carbonitrile
SMILESN#Cc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C14H7NO2/c15-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-14(10)16/h1-7H
InChIKeyDRKGVTRICWHXPE-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.82
Rot. Bonds

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

3-oxobenzo[f]chromene-2-carbonitrile (PubChem CID 765543) has the molecular formula C14H7NO2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-oxobenzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-oxobenzo[f]chromene-2-carbonitrile
PubChem CID765543
Molecular FormulaC14H7NO2
Molecular Weight221.22 g/mol
Exact Mass221.05
IUPAC Name3-oxobenzo[f]chromene-2-carbonitrile
SMILESN#Cc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C14H7NO2/c15-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-14(10)16/h1-7H
InChIKeyDRKGVTRICWHXPE-UHFFFAOYSA-N
XLogP2.82
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.82
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 3-oxobenzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-oxobenzo[f]chromene-2-carbonitrile (CID 765543) is 3-oxobenzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-oxobenzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-oxobenzo[f]chromene-2-carbonitrile is N#Cc1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-oxobenzo[f]chromene-2-carbonitrile?
The InChIKey is DRKGVTRICWHXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO2/c15-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-14(10)16/h1-7H.
What are the key properties of 3-oxobenzo[f]chromene-2-carbonitrile?
3-oxobenzo[f]chromene-2-carbonitrile has a molecular weight of 221.22 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobenzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 765543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).