3-(2-isocyanatopropyl)-1-benzofuran

C12H11NO2 — CID 165358639

IUPAC3-(2-isocyanatopropyl)-1-benzofuran
SMILESCC(Cc1coc2ccccc12)N=C=O
InChIInChI=1S/C12H11NO2/c1-9(13-8-14)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9H,6H2,1H3
InChIKeyRUJAHNYOARYKOC-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-isocyanatopropyl)-1-benzofuran

3-(2-isocyanatopropyl)-1-benzofuran (PubChem CID 165358639) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2-isocyanatopropyl)-1-benzofuran.

Molecular Properties

Compound Name3-(2-isocyanatopropyl)-1-benzofuran
PubChem CID165358639
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-(2-isocyanatopropyl)-1-benzofuran
SMILESCC(Cc1coc2ccccc12)N=C=O
InChIInChI=1S/C12H11NO2/c1-9(13-8-14)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9H,6H2,1H3
InChIKeyRUJAHNYOARYKOC-UHFFFAOYSA-N
XLogP2.70
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-(2-isocyanatopropyl)-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

4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
1-(1-benzofuran-3-yl)butan-2-amine
CID 80702281
2-amino-3-(1-benzofuran-3-yl)-N-methylpropanehydrazide
CID 116849154
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
2-[[1-benzofuran-3-ylmethyl(methyl)amino]methyl]-3-methylbutan-1-ol
CID 115252165
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
1-amino-3-(1-benzofuran-3-yl)propan-2-ol
CID 116859204
N-[1-(1-benzofuran-3-yl)butan-2-yl]formamide
CID 146448332
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanatopropyl)-1-benzofuran?
The IUPAC name of 3-(2-isocyanatopropyl)-1-benzofuran (CID 165358639) is 3-(2-isocyanatopropyl)-1-benzofuran.
What is the SMILES notation for 3-(2-isocyanatopropyl)-1-benzofuran?
The canonical SMILES for 3-(2-isocyanatopropyl)-1-benzofuran is CC(Cc1coc2ccccc12)N=C=O.
What is the InChIKey of 3-(2-isocyanatopropyl)-1-benzofuran?
The InChIKey is RUJAHNYOARYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(13-8-14)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9H,6H2,1H3.
What are the key properties of 3-(2-isocyanatopropyl)-1-benzofuran?
3-(2-isocyanatopropyl)-1-benzofuran has a molecular weight of 201.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatopropyl)-1-benzofuran is sourced from PubChem (CID 165358639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).