5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran

C13H15NO — CID 176776889

IUPAC5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]C(CC)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C13H15NO/c1-3-12(14-2)9-10-4-5-13-11(8-10)6-7-15-13/h4-5,8,12H,3,6-7,9H2,1H3
InChIKeyOFWIJWHHBQSQNV-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.86
Rot. Bonds3

About 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran

5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran (PubChem CID 176776889) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran
PubChem CID176776889
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]C(CC)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C13H15NO/c1-3-12(14-2)9-10-4-5-13-11(8-10)6-7-15-13/h4-5,8,12H,3,6-7,9H2,1H3
InChIKeyOFWIJWHHBQSQNV-UHFFFAOYSA-N
XLogP2.86
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.86
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

5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481552
1-(2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-2-amine
CID 62722576
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
5-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2H-tetrazole
CID 158021450
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-phenylpropan-1-amine
CID 104545252
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113425320
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
CID 70494204

Frequently Asked Questions

What is the IUPAC name of 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran (CID 176776889) is 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran is [C-]#[N+]C(CC)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran?
The InChIKey is OFWIJWHHBQSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-12(14-2)9-10-4-5-13-11(8-10)6-7-15-13/h4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran?
5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran has a molecular weight of 201.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 176776889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).