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

C16H9ClN2O2 — CID 10357247

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21
InChIInChI=1S/C16H9ClN2O2/c17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20/h1-6H,7H2,(H,18,19)
InChIKeyDGEIESFDUFNUBS-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.08
Rot. Bonds1

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

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 10357247) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID10357247
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21
InChIInChI=1S/C16H9ClN2O2/c17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20/h1-6H,7H2,(H,18,19)
InChIKeyDGEIESFDUFNUBS-UHFFFAOYSA-N
XLogP3.08
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 10357247) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is DGEIESFDUFNUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20/h1-6H,7H2,(H,18,19).
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 296.71 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 10357247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).