7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C12H13NO3 — CID 82285759

IUPAC7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H13NO3/c14-9-13-5-4-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8H,1,4-7H2
InChIKeySXRSPSYERAQADJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.73
Rot. Bonds3

About 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 82285759) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID82285759
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H13NO3/c14-9-13-5-4-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8H,1,4-7H2
InChIKeySXRSPSYERAQADJ-UHFFFAOYSA-N
XLogP1.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.73
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-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
1-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 64513955
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956

Frequently Asked Questions

What is the IUPAC name of 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 82285759) is 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine is O=C=NCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is SXRSPSYERAQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-9-13-5-4-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,8H,1,4-7H2.
What are the key properties of 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 219.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 82285759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).