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

C11H11NO — CID 83481552

IUPAC5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]CCc1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO/c1-12-6-4-9-2-3-11-10(8-9)5-7-13-11/h2-3,8H,4-7H2
InChIKeyABPOGVMSNALCMH-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.08
Rot. Bonds2

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

5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran (PubChem CID 83481552) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
PubChem CID83481552
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]CCc1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO/c1-12-6-4-9-2-3-11-10(8-9)5-7-13-11/h2-3,8H,4-7H2
InChIKeyABPOGVMSNALCMH-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'}

Analyze 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran 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

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
5-(2-isocyanobutyl)-2,3-dihydro-1-benzofuran
CID 176776889
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
magnesium;5-ethyl-2,3-dihydro-1-benzofuran;bromide
CID 156847219
O-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]hydroxylamine
CID 83698233
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
5-isocyano-2,3-dihydro-1-benzofuran
CID 83479252
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528

Frequently Asked Questions

What is the IUPAC name of 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran (CID 83481552) is 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran is [C-]#[N+]CCc1ccc2c(c1)CCO2.
What is the InChIKey of 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is ABPOGVMSNALCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-12-6-4-9-2-3-11-10(8-9)5-7-13-11/h2-3,8H,4-7H2.
What are the key properties of 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran?
5-(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 5-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 83481552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).