3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione

C21H11ClN2O3 — CID 14008641

IUPAC3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H11ClN2O3/c22-11-4-3-5-12(10-11)24-16-9-8-15-17(18(16)23-21(24)27)20(26)14-7-2-1-6-13(14)19(15)25/h1-10H,(H,23,27)
InChIKeyKFGWRCGBBSXBFG-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.75
Rot. Bonds1

About 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione

3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione (PubChem CID 14008641) has the molecular formula C21H11ClN2O3 and a molecular weight of 374.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione
PubChem CID14008641
Molecular FormulaC21H11ClN2O3
Molecular Weight374.78 g/mol
Exact Mass374.05
IUPAC Name3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H11ClN2O3/c22-11-4-3-5-12(10-11)24-16-9-8-15-17(18(16)23-21(24)27)20(26)14-7-2-1-6-13(14)19(15)25/h1-10H,(H,23,27)
InChIKeyKFGWRCGBBSXBFG-UHFFFAOYSA-N
XLogP3.75
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione?
The IUPAC name of 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione (CID 14008641) is 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione.
What is the SMILES notation for 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione?
The canonical SMILES for 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione is O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione?
The InChIKey is KFGWRCGBBSXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O3/c22-11-4-3-5-12(10-11)24-16-9-8-15-17(18(16)23-21(24)27)20(26)14-7-2-1-6-13(14)19(15)25/h1-10H,(H,23,27).
What are the key properties of 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione?
3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione has a molecular weight of 374.78 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1H-naphtho[3,2-e]benzimidazole-2,6,11-trione is sourced from PubChem (CID 14008641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).