1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone

C11H12N2O2 — CID 69472756

IUPAC1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1cc(N)c(N)c2cc(C)oc12
InChIInChI=1S/C11H12N2O2/c1-5-3-8-10(13)9(12)4-7(6(2)14)11(8)15-5/h3-4H,12-13H2,1-2H3
InChIKeyAFDLRMGJOMQEGB-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.11
Rot. Bonds1

About 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone

1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone (PubChem CID 69472756) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone
PubChem CID69472756
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone
SMILESCC(=O)c1cc(N)c(N)c2cc(C)oc12
InChIInChI=1S/C11H12N2O2/c1-5-3-8-10(13)9(12)4-7(6(2)14)11(8)15-5/h3-4H,12-13H2,1-2H3
InChIKeyAFDLRMGJOMQEGB-UHFFFAOYSA-N
XLogP2.11
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone (CID 69472756) is 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone is CC(=O)c1cc(N)c(N)c2cc(C)oc12.
What is the InChIKey of 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone?
The InChIKey is AFDLRMGJOMQEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-5-3-8-10(13)9(12)4-7(6(2)14)11(8)15-5/h3-4H,12-13H2,1-2H3.
What are the key properties of 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone?
1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone has a molecular weight of 204.23 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diamino-2-methyl-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 69472756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).