1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione

C22H14N2O4 — CID 18996976

IUPAC1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
SMILESCn1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nc2ccccc21
InChIInChI=1S/C22H14N2O4/c1-24-15-7-3-2-6-14(15)23-22(24)11-9-13-19(17(26)10-11)21(28)18-12(20(13)27)5-4-8-16(18)25/h2-10,25-26H,1H3
InChIKeyLGMFLBOGHZBOBF-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.43
Rot. Bonds1

About 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione

1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione (PubChem CID 18996976) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
PubChem CID18996976
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione
SMILESCn1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nc2ccccc21
InChIInChI=1S/C22H14N2O4/c1-24-15-7-3-2-6-14(15)23-22(24)11-9-13-19(17(26)10-11)21(28)18-12(20(13)27)5-4-8-16(18)25/h2-10,25-26H,1H3
InChIKeyLGMFLBOGHZBOBF-UHFFFAOYSA-N
XLogP3.43
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione (CID 18996976) is 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione is Cn1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nc2ccccc21.
What is the InChIKey of 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
The InChIKey is LGMFLBOGHZBOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c1-24-15-7-3-2-6-14(15)23-22(24)11-9-13-19(17(26)10-11)21(28)18-12(20(13)27)5-4-8-16(18)25/h2-10,25-26H,1H3.
What are the key properties of 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione?
1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione has a molecular weight of 370.36 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(1-methylbenzimidazol-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 18996976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).