2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C17H12N2O2 — CID 44603286

IUPAC2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C17H12N2O2/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20/h3-8H,2H2,1H3,(H,18,19)
InChIKeyADOUNJBEKVZHQH-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.90
Rot. Bonds1

About 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 44603286) has the molecular formula C17H12N2O2 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID44603286
Molecular FormulaC17H12N2O2
Molecular Weight276.29 g/mol
Exact Mass276.09
IUPAC Name2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C17H12N2O2/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20/h3-8H,2H2,1H3,(H,18,19)
InChIKeyADOUNJBEKVZHQH-UHFFFAOYSA-N
XLogP2.90
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 44603286) is 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is ADOUNJBEKVZHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 276.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 44603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).