5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

C14H15NO3 — CID 117364695

IUPAC5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCc1c(C2(N=C=O)CC2)ccc2c1OCCO2
InChIInChI=1S/C14H15NO3/c1-2-10-11(14(5-6-14)15-9-16)3-4-12-13(10)18-8-7-17-12/h3-4H,2,5-8H2,1H3
InChIKeyMCJHTOFEWOSUAU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.35
Rot. Bonds3

About 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117364695) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117364695
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCCc1c(C2(N=C=O)CC2)ccc2c1OCCO2
InChIInChI=1S/C14H15NO3/c1-2-10-11(14(5-6-14)15-9-16)3-4-12-13(10)18-8-7-17-12/h3-4H,2,5-8H2,1H3
InChIKeyMCJHTOFEWOSUAU-UHFFFAOYSA-N
XLogP2.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.35
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-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 117494119
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
[1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methanamine
CID 117371101
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117370100

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (CID 117364695) is 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is CCc1c(C2(N=C=O)CC2)ccc2c1OCCO2.
What is the InChIKey of 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MCJHTOFEWOSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-10-11(14(5-6-14)15-9-16)3-4-12-13(10)18-8-7-17-12/h3-4H,2,5-8H2,1H3.
What are the key properties of 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 245.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117364695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).