3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile

C18H12N4O2 — CID 169425543

IUPAC3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(C)c(C#N)c1C#N.N#Cc1c(O)ccc(O)c1C#N
InChIInChI=1S/C10H8N2.C8H4N2O2/c1-7-3-4-8(2)10(6-12)9(7)5-11;9-3-5-6(4-10)8(12)2-1-7(5)11/h3-4H,1-2H3;1-2,11-12H
InChIKeyGVMIEIZFDZRZRD-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.89
Rot. Bonds

About 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile

3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile (PubChem CID 169425543) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
PubChem CID169425543
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(C)c(C#N)c1C#N.N#Cc1c(O)ccc(O)c1C#N
InChIInChI=1S/C10H8N2.C8H4N2O2/c1-7-3-4-8(2)10(6-12)9(7)5-11;9-3-5-6(4-10)8(12)2-1-7(5)11/h3-4H,1-2H3;1-2,11-12H
InChIKeyGVMIEIZFDZRZRD-UHFFFAOYSA-N
XLogP2.89
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
3-amino-2-hydroxy-6-methylbenzonitrile
CID 21184585
2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
2,3-diamino-6-hydroxybenzonitrile
CID 171010928
3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile (CID 169425543) is 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile is Cc1ccc(C)c(C#N)c1C#N.N#Cc1c(O)ccc(O)c1C#N.
What is the InChIKey of 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile?
The InChIKey is GVMIEIZFDZRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C8H4N2O2/c1-7-3-4-8(2)10(6-12)9(7)5-11;9-3-5-6(4-10)8(12)2-1-7(5)11/h3-4H,1-2H3;1-2,11-12H.
What are the key properties of 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile?
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 169425543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).