3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile

C17H11NO4 — CID 134937232

IUPAC3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
SMILESN#CCCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO4/c18-7-3-4-9-8-12(19)13-14(15(9)20)17(22)11-6-2-1-5-10(11)16(13)21/h1-2,5-6,8,19-20H,3-4H2
InChIKeyGHKNVAXFNIMCGI-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.33
Rot. Bonds2

About 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile

3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile (PubChem CID 134937232) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
PubChem CID134937232
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
SMILESN#CCCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO4/c18-7-3-4-9-8-12(19)13-14(15(9)20)17(22)11-6-2-1-5-10(11)16(13)21/h1-2,5-6,8,19-20H,3-4H2
InChIKeyGHKNVAXFNIMCGI-UHFFFAOYSA-N
XLogP2.33
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1,4,5-trihydroxyanthracene-9,10-dione
CID 95931121
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
CID 174211187
CID 174211187
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
CID 163112840
1-hydroxy-4-propoxy-2-propylanthracene-9,10-dione
CID 102574994
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
2-cyclooctyl-1,4-dihydroxyanthracene-9,10-dione
CID 142748984
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium
CID 145160130

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile?
The IUPAC name of 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile (CID 134937232) is 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile.
What is the SMILES notation for 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile?
The canonical SMILES for 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile is N#CCCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile?
The InChIKey is GHKNVAXFNIMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c18-7-3-4-9-8-12(19)13-14(15(9)20)17(22)11-6-2-1-5-10(11)16(13)21/h1-2,5-6,8,19-20H,3-4H2.
What are the key properties of 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile?
3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile has a molecular weight of 293.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile is sourced from PubChem (CID 134937232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).