2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile

C16H15NO3 — CID 72805864

IUPAC2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile
SMILESCOc1ccc(C=O)c2c1OC1CCC=CC21CC#N
InChIInChI=1S/C16H15NO3/c1-19-12-6-5-11(10-18)14-15(12)20-13-4-2-3-7-16(13,14)8-9-17/h3,5-7,10,13H,2,4,8H2,1H3
InChIKeyGVXPCFVWPBMKKE-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.77
Rot. Bonds3

About 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile

2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile (PubChem CID 72805864) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile
PubChem CID72805864
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile
SMILESCOc1ccc(C=O)c2c1OC1CCC=CC21CC#N
InChIInChI=1S/C16H15NO3/c1-19-12-6-5-11(10-18)14-15(12)20-13-4-2-3-7-16(13,14)8-9-17/h3,5-7,10,13H,2,4,8H2,1H3
InChIKeyGVXPCFVWPBMKKE-UHFFFAOYSA-N
XLogP2.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile 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

[(5aS,9aS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6,7-dihydro-5aH-dibenzofuran-1-yl]methoxy-tert-butyl-dimethylsilane
CID 11352338
(1S,12S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 149440965
2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile
CID 11107980
(4aS,9bS)-9b-methanidyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran;yttrium
CID 135041437
methyl (5aS,7S,9aR)-8-bromo-1-formyl-4-methoxy-7-(methoxymethoxy)-6,7-dihydro-5aH-dibenzofuran-9a-carboxylate
CID 46217920
(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 163782729
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
7-methoxy-3,3-dimethyl-1,2-dihydroindene-4-carbaldehyde
CID 135060366
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
CID 139115884
CID 139115884
4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-carbaldehyde
CID 13164970

Frequently Asked Questions

What is the IUPAC name of 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile?
The IUPAC name of 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile (CID 72805864) is 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile.
What is the SMILES notation for 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile?
The canonical SMILES for 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile is COc1ccc(C=O)c2c1OC1CCC=CC21CC#N.
What is the InChIKey of 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile?
The InChIKey is GVXPCFVWPBMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-12-6-5-11(10-18)14-15(12)20-13-4-2-3-7-16(13,14)8-9-17/h3,5-7,10,13H,2,4,8H2,1H3.
What are the key properties of 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile?
2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile is sourced from PubChem (CID 72805864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).