5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole

C14H15NO3 — CID 117364697

IUPAC5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1(N=C=O)CC1)OC(C)(C)O2
InChIInChI=1S/C14H15NO3/c1-9-6-11-12(18-13(2,3)17-11)7-10(9)14(4-5-14)15-8-16/h6-7H,4-5H2,1-3H3
InChIKeyIMNUKIWPUXVJMC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.83
Rot. Bonds2

About 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole

5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole (PubChem CID 117364697) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
PubChem CID117364697
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
SMILESCc1cc2c(cc1C1(N=C=O)CC1)OC(C)(C)O2
InChIInChI=1S/C14H15NO3/c1-9-6-11-12(18-13(2,3)17-11)7-10(9)14(4-5-14)15-8-16/h6-7H,4-5H2,1-3H3
InChIKeyIMNUKIWPUXVJMC-UHFFFAOYSA-N
XLogP2.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.83
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-methyl-1,3-benzodioxole
CID 117333938
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
CID 117333973
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117368300
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole (CID 117364697) is 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole is Cc1cc2c(cc1C1(N=C=O)CC1)OC(C)(C)O2.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole?
The InChIKey is IMNUKIWPUXVJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-6-11-12(18-13(2,3)17-11)7-10(9)14(4-5-14)15-8-16/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole?
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole has a molecular weight of 245.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole is sourced from PubChem (CID 117364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).