1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one

C17H21N3O2 — CID 175949133

IUPAC1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one
SMILESCC(C)CON=C1C2=C(C(=O)c3ccccc31)N(C)CN2C
InChIInChI=1S/C17H21N3O2/c1-11(2)9-22-18-14-12-7-5-6-8-13(12)17(21)16-15(14)19(3)10-20(16)4/h5-8,11H,9-10H2,1-4H3
InChIKeyNDHBXXDMUNDBMF-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.31
Rot. Bonds3

About 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one

1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one (PubChem CID 175949133) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one.

Molecular Properties

Compound Name1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one
PubChem CID175949133
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one
SMILESCC(C)CON=C1C2=C(C(=O)c3ccccc31)N(C)CN2C
InChIInChI=1S/C17H21N3O2/c1-11(2)9-22-18-14-12-7-5-6-8-13(12)17(21)16-15(14)19(3)10-20(16)4/h5-8,11H,9-10H2,1-4H3
InChIKeyNDHBXXDMUNDBMF-UHFFFAOYSA-N
XLogP2.31
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one?
The IUPAC name of 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one (CID 175949133) is 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one.
What is the SMILES notation for 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one?
The canonical SMILES for 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one is CC(C)CON=C1C2=C(C(=O)c3ccccc31)N(C)CN2C.
What is the InChIKey of 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one?
The InChIKey is NDHBXXDMUNDBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)9-22-18-14-12-7-5-6-8-13(12)17(21)16-15(14)19(3)10-20(16)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one?
1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one has a molecular weight of 299.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one is sourced from PubChem (CID 175949133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).