3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile

C18H16N2O2 — CID 2020836

IUPAC3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
SMILESCN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3
InChIKeyRIZNIODYYIYWML-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.29
Rot. Bonds4

About 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile

3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile (PubChem CID 2020836) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
PubChem CID2020836
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
SMILESCN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3
InChIKeyRIZNIODYYIYWML-UHFFFAOYSA-N
XLogP3.29
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-3-oxo-3H-benzo[f]chromene-2-carbonitrile
CID 900907
7,8-Dimethyl-4-(morpholin-4-ylmethyl)chromen-2-one
CID 941339
1-[(4-Methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one
CID 942589
4-[[Benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
5,7-Dimethyl-4-(morpholin-4-ylmethyl)chromen-2-one
CID 943831
4-[(Diisobutylamino)-methyl]-6,7,8,9-tetrahydro-benzo[g]chromen-2-one
CID 1845204
5,7-Dimethyl-4-[(4-methylpiperidyl)methyl]chromen-2-one
CID 1951440
7,8-Dimethyl-4-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
CID 1962807
1-{[butyl(methyl)amino]methyl}-3H-benzo[f]chromen-3-one
CID 2008611
4-((butyl(methyl)amino)methyl)-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one
CID 2010659
4-[(4-Benzylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2114519
4-[[(3-Fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 4794068

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile (CID 2020836) is 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile is CN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile?
The InChIKey is RIZNIODYYIYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3.
What are the key properties of 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile?
3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile has a molecular weight of 292.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 2020836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).