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

C12H10ClNO3 — CID 117382433

IUPAC6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2c(Cl)ccc3c2OCCO3)CC1
InChIInChI=1S/C12H10ClNO3/c13-8-1-2-9-11(17-6-5-16-9)10(8)12(3-4-12)14-7-15/h1-2H,3-6H2
InChIKeyORKPOUSJKWVRTJ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.44
Rot. Bonds2

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

6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117382433) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117382433
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2c(Cl)ccc3c2OCCO3)CC1
InChIInChI=1S/C12H10ClNO3/c13-8-1-2-9-11(17-6-5-16-9)10(8)12(3-4-12)14-7-15/h1-2H,3-6H2
InChIKeyORKPOUSJKWVRTJ-UHFFFAOYSA-N
XLogP2.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.44
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-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (CID 117382433) is 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is O=C=NC1(c2c(Cl)ccc3c2OCCO3)CC1.
What is the InChIKey of 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ORKPOUSJKWVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-8-1-2-9-11(17-6-5-16-9)10(8)12(3-4-12)14-7-15/h1-2H,3-6H2.
What are the key properties of 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 251.67 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117382433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).