(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate

C14H13BrN2O4 — CID 134878930

IUPAC(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate
SMILESCC(=O)OC1CCCn2c1nc1c2C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C14H13BrN2O4/c1-6-9(15)13(20)10-11(12(6)19)17-5-3-4-8(14(17)16-10)21-7(2)18/h8H,3-5H2,1-2H3
InChIKeyXBYADGQFZSXHLL-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.33
Rot. Bonds1

About (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate

(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate (PubChem CID 134878930) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate.

Molecular Properties

Compound Name(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate
PubChem CID134878930
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate
SMILESCC(=O)OC1CCCn2c1nc1c2C(=O)C(C)=C(Br)C1=O
InChIInChI=1S/C14H13BrN2O4/c1-6-9(15)13(20)10-11(12(6)19)17-5-3-4-8(14(17)16-10)21-7(2)18/h8H,3-5H2,1-2H3
InChIKeyXBYADGQFZSXHLL-UHFFFAOYSA-N
XLogP2.33
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate?
The IUPAC name of (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate (CID 134878930) is (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate.
What is the SMILES notation for (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate?
The canonical SMILES for (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate is CC(=O)OC1CCCn2c1nc1c2C(=O)C(C)=C(Br)C1=O.
What is the InChIKey of (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate?
The InChIKey is XBYADGQFZSXHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-6-9(15)13(20)10-11(12(6)19)17-5-3-4-8(14(17)16-10)21-7(2)18/h8H,3-5H2,1-2H3.
What are the key properties of (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate?
(7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate has a molecular weight of 353.17 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl) acetate is sourced from PubChem (CID 134878930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).