benzene-1,3-diol;2,2-dimethylpropanedinitrile

C11H12N2O2 — CID 174749885

IUPACbenzene-1,3-diol;2,2-dimethylpropanedinitrile
SMILESCC(C)(C#N)C#N.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C5H6N2/c7-5-2-1-3-6(8)4-5;1-5(2,3-6)4-7/h1-4,7-8H;1-2H3
InChIKeyHRSRASHZZGEMNH-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.16
Rot. Bonds

About benzene-1,3-diol;2,2-dimethylpropanedinitrile

benzene-1,3-diol;2,2-dimethylpropanedinitrile (PubChem CID 174749885) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is benzene-1,3-diol;2,2-dimethylpropanedinitrile.

Molecular Properties

Compound Namebenzene-1,3-diol;2,2-dimethylpropanedinitrile
PubChem CID174749885
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namebenzene-1,3-diol;2,2-dimethylpropanedinitrile
SMILESCC(C)(C#N)C#N.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C5H6N2/c7-5-2-1-3-6(8)4-5;1-5(2,3-6)4-7/h1-4,7-8H;1-2H3
InChIKeyHRSRASHZZGEMNH-UHFFFAOYSA-N
XLogP2.16
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(benzene-1,3-diol);hydrate
CID 174320343
bis(benzene-1,3-diol);formaldehyde
CID 174734201
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
benzene-1,3-diol;formaldehyde;silver
CID 174852688
magnesium;benzene-1,3-diol;oxygen(2-)
CID 158172570
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
3-methylphenol thiocyanate
CID 20976814
2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
CID 10680869
benzene-1,3-diol;phenol
CID 23218590
3-tritiooxyphenol
CID 118553198

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;2,2-dimethylpropanedinitrile?
The IUPAC name of benzene-1,3-diol;2,2-dimethylpropanedinitrile (CID 174749885) is benzene-1,3-diol;2,2-dimethylpropanedinitrile.
What is the SMILES notation for benzene-1,3-diol;2,2-dimethylpropanedinitrile?
The canonical SMILES for benzene-1,3-diol;2,2-dimethylpropanedinitrile is CC(C)(C#N)C#N.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;2,2-dimethylpropanedinitrile?
The InChIKey is HRSRASHZZGEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C5H6N2/c7-5-2-1-3-6(8)4-5;1-5(2,3-6)4-7/h1-4,7-8H;1-2H3.
What are the key properties of benzene-1,3-diol;2,2-dimethylpropanedinitrile?
benzene-1,3-diol;2,2-dimethylpropanedinitrile has a molecular weight of 204.23 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;2,2-dimethylpropanedinitrile is sourced from PubChem (CID 174749885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).