4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran

C12H11NO2 — CID 117290052

IUPAC4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2cccc3c2CCO3)CC1
InChIInChI=1S/C12H11NO2/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2
InChIKeyHOVNCQZBJSTDMY-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.95
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran

4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran (PubChem CID 117290052) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
PubChem CID117290052
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2cccc3c2CCO3)CC1
InChIInChI=1S/C12H11NO2/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2
InChIKeyHOVNCQZBJSTDMY-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.95
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'}

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Related Compounds

4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117370100
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene
CID 117309720
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran (CID 117290052) is 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran is O=C=NC1(c2cccc3c2CCO3)CC1.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran?
The InChIKey is HOVNCQZBJSTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-8-13-12(5-6-12)10-2-1-3-11-9(10)4-7-15-11/h1-3H,4-7H2.
What are the key properties of 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran?
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran has a molecular weight of 201.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117290052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).