7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine

C10H9NO3 — CID 2776391

IUPAC7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H9NO3/c12-7-11-8-2-3-9-10(6-8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
InChIKeyDUCMKSIKRPVTAJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.82
Rot. Bonds1

About 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine

7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 2776391) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID2776391
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H9NO3/c12-7-11-8-2-3-9-10(6-8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
InChIKeyDUCMKSIKRPVTAJ-UHFFFAOYSA-N
XLogP1.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.82
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

6-isocyanato-2,3-dihydro-1-benzofuran
CID 83914245
7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82285759
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
CID 135528685
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
2-butyl-5-isocyanato-1,3-benzodioxole
CID 88538325
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-fluorophenyl)methanimine
CID 71525202
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate
CID 118122632
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854

Frequently Asked Questions

What is the IUPAC name of 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine (CID 2776391) is 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine is O=C=Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is DUCMKSIKRPVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-7-11-8-2-3-9-10(6-8)14-5-1-4-13-9/h2-3,6H,1,4-5H2.
What are the key properties of 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine?
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 191.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 2776391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).