2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C21H12N2O3 — CID 51032108

IUPAC2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3cccc(O)c3)nc21
InChIInChI=1S/C21H12N2O3/c24-12-5-3-4-11(10-12)21-22-16-9-8-15-17(18(16)23-21)20(26)14-7-2-1-6-13(14)19(15)25/h1-10,24H,(H,22,23)
InChIKeyJXSAPDKRKSXFLK-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.71
Rot. Bonds1

About 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 51032108) has the molecular formula C21H12N2O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID51032108
Molecular FormulaC21H12N2O3
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3cccc(O)c3)nc21
InChIInChI=1S/C21H12N2O3/c24-12-5-3-4-11(10-12)21-22-16-9-8-15-17(18(16)23-21)20(26)14-7-2-1-6-13(14)19(15)25/h1-10,24H,(H,22,23)
InChIKeyJXSAPDKRKSXFLK-UHFFFAOYSA-N
XLogP3.71
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 51032108) is 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3cccc(O)c3)nc21.
What is the InChIKey of 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is JXSAPDKRKSXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3/c24-12-5-3-4-11(10-12)21-22-16-9-8-15-17(18(16)23-21)20(26)14-7-2-1-6-13(14)19(15)25/h1-10,24H,(H,22,23).
What are the key properties of 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 340.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 51032108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).