7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran

C15H15NO2 — CID 117355279

IUPAC7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
SMILESCc1coc2c(C3(N=C=O)CCCC3)cccc12
InChIInChI=1S/C15H15NO2/c1-11-9-18-14-12(11)5-4-6-13(14)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3
InChIKeyROCSEHHXJUAVAR-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.85
Rot. Bonds2

About 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran

7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran (PubChem CID 117355279) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran.

Molecular Properties

Compound Name7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
PubChem CID117355279
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
SMILESCc1coc2c(C3(N=C=O)CCCC3)cccc12
InChIInChI=1S/C15H15NO2/c1-11-9-18-14-12(11)5-4-6-13(14)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3
InChIKeyROCSEHHXJUAVAR-UHFFFAOYSA-N
XLogP3.85
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.85
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-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-[1-(3-methyl-1-benzofuran-7-yl)cyclopropyl]ethanamine
CID 117307014
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
7-(isocyanatomethyl)-3-methyl-1-benzofuran
CID 117280756
3-(1-isocyanatocyclopropyl)-1-benzofuran
CID 84775191
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370122
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145
N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
CID 117404811

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran?
The IUPAC name of 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran (CID 117355279) is 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran.
What is the SMILES notation for 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran?
The canonical SMILES for 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran is Cc1coc2c(C3(N=C=O)CCCC3)cccc12.
What is the InChIKey of 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran?
The InChIKey is ROCSEHHXJUAVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-9-18-14-12(11)5-4-6-13(14)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran?
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran has a molecular weight of 241.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran is sourced from PubChem (CID 117355279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).