4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile

C11H10N2O3 — CID 90015356

IUPAC4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1CCCO
InChIInChI=1S/C11H10N2O3/c12-5-7-4-10(15)11(16)9(6-13)8(7)2-1-3-14/h4,14-16H,1-3H2
InChIKeyUIVPKENTVBSTHA-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.77
Rot. Bonds3

About 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile (PubChem CID 90015356) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
PubChem CID90015356
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1CCCO
InChIInChI=1S/C11H10N2O3/c12-5-7-4-10(15)11(16)9(6-13)8(7)2-1-3-14/h4,14-16H,1-3H2
InChIKeyUIVPKENTVBSTHA-UHFFFAOYSA-N
XLogP0.77
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile (CID 90015356) is 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1CCCO.
What is the InChIKey of 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile?
The InChIKey is UIVPKENTVBSTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-5-7-4-10(15)11(16)9(6-13)8(7)2-1-3-14/h4,14-16H,1-3H2.
What are the key properties of 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile has a molecular weight of 218.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).