3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile

C18H22N2O4 — CID 67853467

IUPAC3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
SMILESCN(C1COC(=O)C1)C1c2cc(C#N)ccc2OC(C)(C)C1(C)O
InChIInChI=1S/C18H22N2O4/c1-17(2)18(3,22)16(20(4)12-8-15(21)23-10-12)13-7-11(9-19)5-6-14(13)24-17/h5-7,12,16,22H,8,10H2,1-4H3
InChIKeyZXZJPJZXVCNUPN-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.77
Rot. Bonds2

About 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile

3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile (PubChem CID 67853467) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
PubChem CID67853467
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
SMILESCN(C1COC(=O)C1)C1c2cc(C#N)ccc2OC(C)(C)C1(C)O
InChIInChI=1S/C18H22N2O4/c1-17(2)18(3,22)16(20(4)12-8-15(21)23-10-12)13-7-11(9-19)5-6-14(13)24-17/h5-7,12,16,22H,8,10H2,1-4H3
InChIKeyZXZJPJZXVCNUPN-UHFFFAOYSA-N
XLogP1.77
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122998
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
CID 22122724

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile (CID 67853467) is 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile is CN(C1COC(=O)C1)C1c2cc(C#N)ccc2OC(C)(C)C1(C)O.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile?
The InChIKey is ZXZJPJZXVCNUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-17(2)18(3,22)16(20(4)12-8-15(21)23-10-12)13-7-11(9-19)5-6-14(13)24-17/h5-7,12,16,22H,8,10H2,1-4H3.
What are the key properties of 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile?
3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile has a molecular weight of 330.38 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile is sourced from PubChem (CID 67853467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).