8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C14H15NO4 — CID 117406854

IUPAC8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESO=C=NC1(c2cc3c(cc2O)OCCCO3)CCC1
InChIInChI=1S/C14H15NO4/c16-9-15-14(3-1-4-14)10-7-12-13(8-11(10)17)19-6-2-5-18-12/h7-8,17H,1-6H2
InChIKeyKZJKOBKAPURHIF-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.27
Rot. Bonds2

About 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117406854) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117406854
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESO=C=NC1(c2cc3c(cc2O)OCCCO3)CCC1
InChIInChI=1S/C14H15NO4/c16-9-15-14(3-1-4-14)10-7-12-13(8-11(10)17)19-6-2-5-18-12/h7-8,17H,1-6H2
InChIKeyKZJKOBKAPURHIF-UHFFFAOYSA-N
XLogP2.27
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497

Frequently Asked Questions

What is the IUPAC name of 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117406854) is 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is O=C=NC1(c2cc3c(cc2O)OCCCO3)CCC1.
What is the InChIKey of 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is KZJKOBKAPURHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-9-15-14(3-1-4-14)10-7-12-13(8-11(10)17)19-6-2-5-18-12/h7-8,17H,1-6H2.
What are the key properties of 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 261.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117406854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).