5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran

C14H15NO2 — CID 117330622

IUPAC5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C3(N=C=O)CCC3)ccc2O1
InChIInChI=1S/C14H15NO2/c1-10-7-11-8-12(3-4-13(11)17-10)14(15-9-16)5-2-6-14/h3-4,8,10H,2,5-7H2,1H3
InChIKeySLJSHJXVMWIXLP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran

5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 117330622) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID117330622
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C3(N=C=O)CCC3)ccc2O1
InChIInChI=1S/C14H15NO2/c1-10-7-11-8-12(3-4-13(11)17-10)14(15-9-16)5-2-6-14/h3-4,8,10H,2,5-7H2,1H3
InChIKeySLJSHJXVMWIXLP-UHFFFAOYSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.72
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

7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
CID 117360076
6-(1-isocyanatocyclopentyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 117433521
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropan-1-amine
CID 82404450
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)bicyclo[3.1.0]hexan-6-ol
CID 79332091
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 117327361
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106
cyclopropane;2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 145338226
(1-methylcyclohexyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106826587

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran (CID 117330622) is 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C3(N=C=O)CCC3)ccc2O1.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is SLJSHJXVMWIXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-7-11-8-12(3-4-13(11)17-10)14(15-9-16)5-2-6-14/h3-4,8,10H,2,5-7H2,1H3.
What are the key properties of 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 229.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117330622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).