4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile

C13H15NO3 — CID 15056480

IUPAC4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(C)CC(O)c2cc(C#N)ccc2O1
InChIInChI=1S/C13H15NO3/c1-13(8-16-2)6-11(15)10-5-9(7-14)3-4-12(10)17-13/h3-5,11,15H,6,8H2,1-2H3
InChIKeyCZFPYFRZLGRACY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.78
Rot. Bonds2

About 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile

4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 15056480) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID15056480
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(C)CC(O)c2cc(C#N)ccc2O1
InChIInChI=1S/C13H15NO3/c1-13(8-16-2)6-11(15)10-5-9(7-14)3-4-12(10)17-13/h3-5,11,15H,6,8H2,1-2H3
InChIKeyCZFPYFRZLGRACY-UHFFFAOYSA-N
XLogP1.78
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methoxymethyl)-2-methyl-4-(1-methyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67918113
(4R)-2-(ethoxymethyl)-6-fluoro-2-methyl-3,4-dihydrochromen-4-ol
CID 104948348
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309
(4S)-6-fluoro-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104948064
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
6-methoxy-2-methyl-2-(2-methylpropyl)-3,4-dihydrochromen-4-ol
CID 114715296
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
2-ethyl-6-fluoro-2-methyl-3,4-dihydrochromen-4-ol
CID 114714151
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 131085984

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile (CID 15056480) is 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile is COCC1(C)CC(O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is CZFPYFRZLGRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(8-16-2)6-11(15)10-5-9(7-14)3-4-12(10)17-13/h3-5,11,15H,6,8H2,1-2H3.
What are the key properties of 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile?
4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 15056480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).