3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

C22H14N2O4 — CID 162652101

IUPAC3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4ccccc43)cc21
InChIInChI=1S/C22H14N2O4/c25-17-7-3-4-13-19(17)22(28)20-14(21(13)27)8-12(9-18(20)26)10-24-11-23-15-5-1-2-6-16(15)24/h1-9,11,25-26H,10H2
InChIKeyASVJQWCIUAOQMT-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.27
Rot. Bonds2

About 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione

3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 162652101) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
PubChem CID162652101
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4ccccc43)cc21
InChIInChI=1S/C22H14N2O4/c25-17-7-3-4-13-19(17)22(28)20-14(21(13)27)8-12(9-18(20)26)10-24-11-23-15-5-1-2-6-16(15)24/h1-9,11,25-26H,10H2
InChIKeyASVJQWCIUAOQMT-UHFFFAOYSA-N
XLogP3.27
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.27
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

1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162652075
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63881329
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
CID 24864984
4-(benzimidazol-1-ylmethyl)-N-methylpyridin-2-amine
CID 62466505
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
N-[3-(benzimidazol-1-ylmethyl)phenyl]-2-benzylsulfanylacetamide
CID 166200570
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione (CID 162652101) is 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4ccccc43)cc21.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is ASVJQWCIUAOQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c25-17-7-3-4-13-19(17)22(28)20-14(21(13)27)8-12(9-18(20)26)10-24-11-23-15-5-1-2-6-16(15)24/h1-9,11,25-26H,10H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione?
3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 370.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 162652101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).