7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

C15H17NO4 — CID 117440090

IUPAC7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cc2c(cc1C1(N=C=O)CCCC1)OCCO2
InChIInChI=1S/C15H17NO4/c1-18-12-9-14-13(19-6-7-20-14)8-11(12)15(16-10-17)4-2-3-5-15/h8-9H,2-7H2,1H3
InChIKeyRTTSVKJVPYXRMH-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.57
Rot. Bonds3

About 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 117440090) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID117440090
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cc2c(cc1C1(N=C=O)CCCC1)OCCO2
InChIInChI=1S/C15H17NO4/c1-18-12-9-14-13(19-6-7-20-14)8-11(12)15(16-10-17)4-2-3-5-15/h8-9H,2-7H2,1H3
InChIKeyRTTSVKJVPYXRMH-UHFFFAOYSA-N
XLogP2.57
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
CID 117412599
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (CID 117440090) is 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is COc1cc2c(cc1C1(N=C=O)CCCC1)OCCO2.
What is the InChIKey of 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RTTSVKJVPYXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-6-7-20-14)8-11(12)15(16-10-17)4-2-3-5-15/h8-9H,2-7H2,1H3.
What are the key properties of 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 275.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).