5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole

C13H13NO3 — CID 117333938

IUPAC5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-5-11-12(17-8-16-11)6-10(9)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyGORNFHLDVGFFJZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.44
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole

5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole (PubChem CID 117333938) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
PubChem CID117333938
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-5-11-12(17-8-16-11)6-10(9)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyGORNFHLDVGFFJZ-UHFFFAOYSA-N
XLogP2.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole (CID 117333938) is 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole is Cc1cc2c(cc1C1(N=C=O)CCC1)OCO2.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The InChIKey is GORNFHLDVGFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-5-11-12(17-8-16-11)6-10(9)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3.
What are the key properties of 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole has a molecular weight of 231.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole is sourced from PubChem (CID 117333938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).