5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran

C12H11NO — CID 59118271

IUPAC5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]/C=C(\C)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H11NO/c1-9(8-13-2)10-3-4-12-11(7-10)5-6-14-12/h3-4,7-8H,5-6H2,1H3/b9-8+
InChIKeyWYLIPZGDBYRCHS-CMDGGOBGSA-N
MW185.23 g/mol
LogP2.90
Rot. Bonds1

About 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran

5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran (PubChem CID 59118271) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran
PubChem CID59118271
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]/C=C(\C)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H11NO/c1-9(8-13-2)10-3-4-12-11(7-10)5-6-14-12/h3-4,7-8H,5-6H2,1H3/b9-8+
InChIKeyWYLIPZGDBYRCHS-CMDGGOBGSA-N
XLogP2.90
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
5-isocyano-2,3-dihydro-1-benzofuran
CID 83479252
1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
N-hydroxy-2,3-dihydro-1-benzofuran-5-carboximidoyl chloride
CID 112756407
2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
CID 43462923
2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106877027
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylpent-2-en-1-one
CID 103458963
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran (CID 59118271) is 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran is [C-]#[N+]/C=C(\C)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran?
The InChIKey is WYLIPZGDBYRCHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11NO/c1-9(8-13-2)10-3-4-12-11(7-10)5-6-14-12/h3-4,7-8H,5-6H2,1H3/b9-8+.
What are the key properties of 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran?
5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran has a molecular weight of 185.23 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-isocyanoprop-1-en-2-yl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 59118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).