5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole

C15H17NO3 — CID 117401658

IUPAC5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc2c(cc1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C15H17NO3/c1-10(2)11-6-13-14(19-9-18-13)7-12(11)15(16-8-17)4-3-5-15/h6-7,10H,3-5,9H2,1-2H3
InChIKeyGMLDTEKRVPDTIW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.25
Rot. Bonds3

About 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole

5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole (PubChem CID 117401658) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
PubChem CID117401658
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
SMILESCC(C)c1cc2c(cc1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C15H17NO3/c1-10(2)11-6-13-14(19-9-18-13)7-12(11)15(16-8-17)4-3-5-15/h6-7,10H,3-5,9H2,1-2H3
InChIKeyGMLDTEKRVPDTIW-UHFFFAOYSA-N
XLogP3.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.25
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

5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
CID 117474518
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
1-(6-propan-2-yl-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117408361
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
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
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole (CID 117401658) is 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole is CC(C)c1cc2c(cc1C1(N=C=O)CCC1)OCO2.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole?
The InChIKey is GMLDTEKRVPDTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(2)11-6-13-14(19-9-18-13)7-12(11)15(16-8-17)4-3-5-15/h6-7,10H,3-5,9H2,1-2H3.
What are the key properties of 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole?
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole has a molecular weight of 259.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 117401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).