3,6-dihydroxy-2-methylbenzonitrile

C8H7NO2 — CID 130033586

IUPAC3,6-dihydroxy-2-methylbenzonitrile
SMILESCc1c(O)ccc(O)c1C#N
InChIInChI=1S/C8H7NO2/c1-5-6(4-9)8(11)3-2-7(5)10/h2-3,10-11H,1H3
InChIKeyRLOVDIQSUFWRQW-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.28
Rot. Bonds

About 3,6-dihydroxy-2-methylbenzonitrile

3,6-dihydroxy-2-methylbenzonitrile (PubChem CID 130033586) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3,6-dihydroxy-2-methylbenzonitrile.

Molecular Properties

Compound Name3,6-dihydroxy-2-methylbenzonitrile
PubChem CID130033586
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3,6-dihydroxy-2-methylbenzonitrile
SMILESCc1c(O)ccc(O)c1C#N
InChIInChI=1S/C8H7NO2/c1-5-6(4-9)8(11)3-2-7(5)10/h2-3,10-11H,1H3
InChIKeyRLOVDIQSUFWRQW-UHFFFAOYSA-N
XLogP1.28
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
2,3-diamino-6-hydroxybenzonitrile
CID 171010928
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
CID 24799270
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
2-(1-aminopropyl)-3,6-dihydroxybenzonitrile
CID 130061973
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
2-bromo-6-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 114887520
2-(2,4-dihydroxy-3-methylphenyl)acetonitrile
CID 84764573

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2-methylbenzonitrile?
The IUPAC name of 3,6-dihydroxy-2-methylbenzonitrile (CID 130033586) is 3,6-dihydroxy-2-methylbenzonitrile.
What is the SMILES notation for 3,6-dihydroxy-2-methylbenzonitrile?
The canonical SMILES for 3,6-dihydroxy-2-methylbenzonitrile is Cc1c(O)ccc(O)c1C#N.
What is the InChIKey of 3,6-dihydroxy-2-methylbenzonitrile?
The InChIKey is RLOVDIQSUFWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5-6(4-9)8(11)3-2-7(5)10/h2-3,10-11H,1H3.
What are the key properties of 3,6-dihydroxy-2-methylbenzonitrile?
3,6-dihydroxy-2-methylbenzonitrile has a molecular weight of 149.15 g/mol, XLogP of 1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2-methylbenzonitrile is sourced from PubChem (CID 130033586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).