6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

C13H13NO3 — CID 105489160

IUPAC6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H13NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)13(2-3-13)14-8-15/h6-7H,2-5H2,1H3
InChIKeyYPLYBJSRAZALHU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.09
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 105489160) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID105489160
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H13NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)13(2-3-13)14-8-15/h6-7H,2-5H2,1H3
InChIKeyYPLYBJSRAZALHU-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
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
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
CID 117333973

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (CID 105489160) is 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is Cc1cc2c(cc1C1(N=C=O)CC1)OCCO2.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YPLYBJSRAZALHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)13(2-3-13)14-8-15/h6-7H,2-5H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 231.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 105489160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).