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

C13H12ClNO3 — CID 117418350

IUPAC5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(c(Cl)c1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H12ClNO3/c1-8-6-9-12(18-5-4-17-9)11(14)10(8)13(2-3-13)15-7-16/h6H,2-5H2,1H3
InChIKeyVGBYFBURMMYHMU-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.74
Rot. Bonds2

About 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 117418350) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID117418350
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(c(Cl)c1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H12ClNO3/c1-8-6-9-12(18-5-4-17-9)11(14)10(8)13(2-3-13)15-7-16/h6H,2-5H2,1H3
InChIKeyVGBYFBURMMYHMU-UHFFFAOYSA-N
XLogP2.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.74
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

7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (CID 117418350) is 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is Cc1cc2c(c(Cl)c1C1(N=C=O)CC1)OCCO2.
What is the InChIKey of 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VGBYFBURMMYHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-6-9-12(18-5-4-17-9)11(14)10(8)13(2-3-13)15-7-16/h6H,2-5H2,1H3.
What are the key properties of 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 265.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117418350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).