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

C13H12ClNO3 — CID 117418352

IUPAC7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1c2c(cc(Cl)c1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H12ClNO3/c1-8-11(13(2-3-13)15-7-16)9(14)6-10-12(8)18-5-4-17-10/h6H,2-5H2,1H3
InChIKeyMCSXYGTXDGPYSA-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.74
Rot. Bonds2

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

7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 117418352) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID117418352
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1c2c(cc(Cl)c1C1(N=C=O)CC1)OCCO2
InChIInChI=1S/C13H12ClNO3/c1-8-11(13(2-3-13)15-7-16)9(14)6-10-12(8)18-5-4-17-10/h6H,2-5H2,1H3
InChIKeyMCSXYGTXDGPYSA-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

8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine (CID 117418352) is 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine is Cc1c2c(cc(Cl)c1C1(N=C=O)CC1)OCCO2.
What is the InChIKey of 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MCSXYGTXDGPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-11(13(2-3-13)15-7-16)9(14)6-10-12(8)18-5-4-17-10/h6H,2-5H2,1H3.
What are the key properties of 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine?
7-chloro-6-(1-isocyanatocyclopropyl)-5-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 7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117418352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).