4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile

C11H8N2O2 — CID 90016422

IUPAC4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
SMILESC=CCc1c(C#N)cc(O)c(O)c1C#N
InChIInChI=1S/C11H8N2O2/c1-2-3-8-7(5-12)4-10(14)11(15)9(8)6-13/h2,4,14-15H,1,3H2
InChIKeyIOUCRKFWYNFTCU-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.57
Rot. Bonds2

About 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile

4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile (PubChem CID 90016422) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
PubChem CID90016422
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
SMILESC=CCc1c(C#N)cc(O)c(O)c1C#N
InChIInChI=1S/C11H8N2O2/c1-2-3-8-7(5-12)4-10(14)11(15)9(8)6-13/h2,4,14-15H,1,3H2
InChIKeyIOUCRKFWYNFTCU-UHFFFAOYSA-N
XLogP1.57
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
CID 175548476
4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
CID 90015356
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789
2-prop-2-enylbenzene-1,3,5-tricarbonitrile
CID 91802152
2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 90015414
4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile
CID 90031847
5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 72548513
4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile
CID 90015869
10-prop-2-enylanthracene-9-carbonitrile
CID 13497522
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
4-chloro-3,5-dihydroxybenzene-1,2-dicarbonitrile
CID 150094247
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile (CID 90016422) is 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile is C=CCc1c(C#N)cc(O)c(O)c1C#N.
What is the InChIKey of 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile?
The InChIKey is IOUCRKFWYNFTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-2-3-8-7(5-12)4-10(14)11(15)9(8)6-13/h2,4,14-15H,1,3H2.
What are the key properties of 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90016422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).