3,4-dihydroxy-5-methylbenzonitrile

C8H7NO2 — CID 101349951

IUPAC3,4-dihydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(O)c1O
InChIInChI=1S/C8H7NO2/c1-5-2-6(4-9)3-7(10)8(5)11/h2-3,10-11H,1H3
InChIKeyCDDCMFAPTCQCGQ-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.28
Rot. Bonds

About 3,4-dihydroxy-5-methylbenzonitrile

3,4-dihydroxy-5-methylbenzonitrile (PubChem CID 101349951) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3,4-dihydroxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3,4-dihydroxy-5-methylbenzonitrile
PubChem CID101349951
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3,4-dihydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(O)c1O
InChIInChI=1S/C8H7NO2/c1-5-2-6(4-9)3-7(10)8(5)11/h2-3,10-11H,1H3
InChIKeyCDDCMFAPTCQCGQ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
3,4-dihydroxy-5-iodobenzonitrile
CID 86050073
3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284
5-(3,4-dihydroxy-5-methylphenyl)-3-methylbenzene-1,2-diol
CID 142760792
5-(4-hydroxy-3,5-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 130228173
4-hydroxy-6-methylnaphthalene-2-carbonitrile
CID 67309332
3-(deuteriomethyl)-4-hydroxybenzonitrile
CID 170699485
4-fluoro-3-methylbenzonitrile
CID 2779180
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-methylbenzonitrile?
The IUPAC name of 3,4-dihydroxy-5-methylbenzonitrile (CID 101349951) is 3,4-dihydroxy-5-methylbenzonitrile.
What is the SMILES notation for 3,4-dihydroxy-5-methylbenzonitrile?
The canonical SMILES for 3,4-dihydroxy-5-methylbenzonitrile is Cc1cc(C#N)cc(O)c1O.
What is the InChIKey of 3,4-dihydroxy-5-methylbenzonitrile?
The InChIKey is CDDCMFAPTCQCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-5-2-6(4-9)3-7(10)8(5)11/h2-3,10-11H,1H3.
What are the key properties of 3,4-dihydroxy-5-methylbenzonitrile?
3,4-dihydroxy-5-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 3,4-dihydroxy-5-methylbenzonitrile is sourced from PubChem (CID 101349951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).