7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran

C11H11NO — CID 83481550

IUPAC7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]CCc1cccc2c1OCC2
InChIInChI=1S/C11H11NO/c1-12-7-5-9-3-2-4-10-6-8-13-11(9)10/h2-4H,5-8H2
InChIKeySIQADCGNYFAHLB-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.08
Rot. Bonds2

About 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran

7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran (PubChem CID 83481550) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
PubChem CID83481550
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]CCc1cccc2c1OCC2
InChIInChI=1S/C11H11NO/c1-12-7-5-9-3-2-4-10-6-8-13-11(9)10/h2-4H,5-8H2
InChIKeySIQADCGNYFAHLB-UHFFFAOYSA-N
XLogP2.08
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.08
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

(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
3-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpropan-1-amine
CID 114746889
3-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethylpropan-1-amine
CID 170866001
7-(3-bromo-4-methylpentyl)-2,3-dihydro-1-benzofuran
CID 114747068
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763
7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114747050
2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
CID 83829835
2-(2,3-dihydro-1-benzofuran-7-yl)-N'-hydroxyethanimidamide
CID 83878008
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117277211
3-(2,3-dihydro-1-benzofuran-7-yl)-2-methylpropanal
CID 114746856
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699

Frequently Asked Questions

What is the IUPAC name of 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran (CID 83481550) is 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran is [C-]#[N+]CCc1cccc2c1OCC2.
What is the InChIKey of 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is SIQADCGNYFAHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-12-7-5-9-3-2-4-10-6-8-13-11(9)10/h2-4H,5-8H2.
What are the key properties of 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 173.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 83481550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).