3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile

C16H20N2O2 — CID 18995394

IUPAC3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1ccc(O)c(C#N)c1C#N
InChIInChI=1S/C16H20N2O2/c1-2-3-4-5-6-7-10-20-16-9-8-15(19)13(11-17)14(16)12-18/h8-9,19H,2-7,10H2,1H3
InChIKeyWAMMDKICCQWTRY-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.87
Rot. Bonds8

About 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile

3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile (PubChem CID 18995394) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
PubChem CID18995394
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
SMILESCCCCCCCCOc1ccc(O)c(C#N)c1C#N
InChIInChI=1S/C16H20N2O2/c1-2-3-4-5-6-7-10-20-16-9-8-15(19)13(11-17)14(16)12-18/h8-9,19H,2-7,10H2,1H3
InChIKeyWAMMDKICCQWTRY-UHFFFAOYSA-N
XLogP3.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxynaphthalene-1-carbonitrile
CID 22685453
2-chloro-6-hexoxybenzonitrile
CID 63513082
2,3,4-tridodecoxyphenol
CID 67180426
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
4-methyl-2-tetradecoxyphenol
CID 19014152
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-tridecoxyphenol
CID 67178320
4-nonoxybenzene-1,3-diol
CID 66563301
3-tetradecoxybenzene-1,2-diol
CID 152769078
benzene-1,2-diol;2-hexoxyphenol
CID 70150520

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile (CID 18995394) is 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile is CCCCCCCCOc1ccc(O)c(C#N)c1C#N.
What is the InChIKey of 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
The InChIKey is WAMMDKICCQWTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-3-4-5-6-7-10-20-16-9-8-15(19)13(11-17)14(16)12-18/h8-9,19H,2-7,10H2,1H3.
What are the key properties of 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile?
3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 18995394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).