3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one

C9H11NO2 — CID 59947083

IUPAC3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESC/N=C1\OC(=O)C2=C1CCCC2
InChIInChI=1S/C9H11NO2/c1-10-8-6-4-2-3-5-7(6)9(11)12-8/h2-5H2,1H3/b10-8-
InChIKeyYAGNTILLPQXEAR-NTMALXAHSA-N
MW165.19 g/mol
LogP1.44
Rot. Bonds

About 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one

3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 59947083) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID59947083
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESC/N=C1\OC(=O)C2=C1CCCC2
InChIInChI=1S/C9H11NO2/c1-10-8-6-4-2-3-5-7(6)9(11)12-8/h2-5H2,1H3/b10-8-
InChIKeyYAGNTILLPQXEAR-NTMALXAHSA-N
XLogP1.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one with MolForge

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

Launch Full Analysis

Related Compounds

palladium(2+);4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;dichloride
CID 173401083
(3Z)-3-ethylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 166478823
3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
CID 18413762
4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 175457113
(3Z)-3-[(3-aminophenyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 59755758
1,3-bis(trimethylsilyl)-5,6-dihydro-4H-pentalen-2-one
CID 10982328
1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one
CID 102444280
(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 24869921
(3Z)-3-[(2-bromo-4-pyridinyl)methylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 87671069
2,2-dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
2,6-diaminohexanoic acid;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 175161415
oxacyclododecane-2,12-dione
CID 14785770

Frequently Asked Questions

What is the IUPAC name of 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 59947083) is 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one is C/N=C1\OC(=O)C2=C1CCCC2.
What is the InChIKey of 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is YAGNTILLPQXEAR-NTMALXAHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-8-6-4-2-3-5-7(6)9(11)12-8/h2-5H2,1H3/b10-8-.
What are the key properties of 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one?
3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 165.19 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 59947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).