dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C16H16NO2+ — CID 8931831

IUPACdimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[NH+](C)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C16H15NO2/c1-17(2)10-12-9-15(18)19-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,10H2,1-2H3/p+1
InChIKeyOFZUZVYNVCZWQS-UHFFFAOYSA-O
MW254.31 g/mol
LogP1.59
Rot. Bonds2

About dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 8931831) has the molecular formula C16H16NO2+ and a molecular weight of 254.31 g/mol. Its IUPAC name is dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID8931831
Molecular FormulaC16H16NO2+
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Namedimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[NH+](C)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C16H15NO2/c1-17(2)10-12-9-15(18)19-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,10H2,1-2H3/p+1
InChIKeyOFZUZVYNVCZWQS-UHFFFAOYSA-O
XLogP1.59
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9101967
(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8908844
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 8877915
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
CID 2020836

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 8931831) is dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is C[NH+](C)Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is OFZUZVYNVCZWQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO2/c1-17(2)10-12-9-15(18)19-14-8-7-11-5-3-4-6-13(11)16(12)14/h3-9H,10H2,1-2H3/p+1.
What are the key properties of dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 254.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 8931831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).