4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile

C11H11NO2 — CID 104524636

IUPAC4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(O)C#N
InChIInChI=1S/C11H11NO2/c1-8-6-14-10-5-3-2-4-9(10)11(8,13)7-12/h2-5,8,13H,6H2,1H3
InChIKeyQFYHVOUVMPPXOW-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.43
Rot. Bonds

About 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile

4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524636) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524636
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(O)C#N
InChIInChI=1S/C11H11NO2/c1-8-6-14-10-5-3-2-4-9(10)11(8,13)7-12/h2-5,8,13H,6H2,1H3
InChIKeyQFYHVOUVMPPXOW-UHFFFAOYSA-N
XLogP1.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile (CID 104524636) is 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(O)C#N.
What is the InChIKey of 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is QFYHVOUVMPPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-6-14-10-5-3-2-4-9(10)11(8,13)7-12/h2-5,8,13H,6H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile?
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).