1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione

C18H12N2O4 — CID 14563141

IUPAC1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3)cc21
InChIInChI=1S/C18H12N2O4/c21-13-3-1-2-11-15(13)18(24)16-12(17(11)23)6-10(7-14(16)22)8-20-5-4-19-9-20/h1-7,9,21-22H,8H2
InChIKeyQVFKYONVRHNIOJ-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.12
Rot. Bonds2

About 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione

1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione (PubChem CID 14563141) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
PubChem CID14563141
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3)cc21
InChIInChI=1S/C18H12N2O4/c21-13-3-1-2-11-15(13)18(24)16-12(17(11)23)6-10(7-14(16)22)8-20-5-4-19-9-20/h1-7,9,21-22H,8H2
InChIKeyQVFKYONVRHNIOJ-UHFFFAOYSA-N
XLogP2.12
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(Imidazol-1-ylmethyl)-4-phenylxanthen-9-one
CID 71574943
1-(1-Hydroxynaphthalen-2-yl)-2-imidazol-1-ylethanone
CID 20475950
[5-(2,4-Difluorophenyl)-2-hydroxyphenyl]-imidazol-1-ylmethanone
CID 44193331
1,8-Dihydroxy-3-[(4-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162647486
1,8-Dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162649199
3-(Benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
CID 162652101
1,8-Dihydroxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]anthracene-9,10-dione
CID 162657428
1,8-Dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162675525
(4-Hydroxyphenyl)-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 171349249
(4-Hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
1-[(3-Acetyl-4-hydroxyphenyl)methyl]imidazole
CID 19045277
(2E)-7-hydroxy-2-[(4-imidazol-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 171618232

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione (CID 14563141) is 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3)cc21.
What is the InChIKey of 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The InChIKey is QVFKYONVRHNIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-13-3-1-2-11-15(13)18(24)16-12(17(11)23)6-10(7-14(16)22)8-20-5-4-19-9-20/h1-7,9,21-22H,8H2.
What are the key properties of 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione has a molecular weight of 320.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione is sourced from PubChem (CID 14563141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).