4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C12H13NO2 — CID 11009019

IUPAC4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)CC(O)c2cc(C#N)ccc2O1
InChIInChI=1S/C12H13NO2/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,10,14H,6H2,1-2H3
InChIKeyULYAWVILEMYVIZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.15
Rot. Bonds

About 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 11009019) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID11009019
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)CC(O)c2cc(C#N)ccc2O1
InChIInChI=1S/C12H13NO2/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,10,14H,6H2,1-2H3
InChIKeyULYAWVILEMYVIZ-UHFFFAOYSA-N
XLogP2.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 11009019) is 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)CC(O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ULYAWVILEMYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,10,14H,6H2,1-2H3.
What are the key properties of 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 11009019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).