3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile

C16H18N2O3 — CID 6463388

IUPAC3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile
SMILESCCOc1ccc2oc(=O)cc(CN(C)CCC#N)c2c1
InChIInChI=1S/C16H18N2O3/c1-3-20-13-5-6-15-14(10-13)12(9-16(19)21-15)11-18(2)8-4-7-17/h5-6,9-10H,3-4,8,11H2,1-2H3
InChIKeyWNNMSNSJYJHHKO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.54
Rot. Bonds6

About 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile

3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile (PubChem CID 6463388) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile
PubChem CID6463388
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile
SMILESCCOc1ccc2oc(=O)cc(CN(C)CCC#N)c2c1
InChIInChI=1S/C16H18N2O3/c1-3-20-13-5-6-15-14(10-13)12(9-16(19)21-15)11-18(2)8-4-7-17/h5-6,9-10H,3-4,8,11H2,1-2H3
InChIKeyWNNMSNSJYJHHKO-UHFFFAOYSA-N
XLogP2.54
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile (CID 6463388) is 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile is CCOc1ccc2oc(=O)cc(CN(C)CCC#N)c2c1.
What is the InChIKey of 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile?
The InChIKey is WNNMSNSJYJHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-20-13-5-6-15-14(10-13)12(9-16(19)21-15)11-18(2)8-4-7-17/h5-6,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile?
3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile has a molecular weight of 286.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-2-oxochromen-4-yl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 6463388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).