6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C11H10ClNO3 — CID 117351753

IUPAC6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCc1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C11H10ClNO3/c12-10-8(6-13-7-14)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6H2
InChIKeyBOJUSGXCNRGHNU-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.34
Rot. Bonds2

About 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117351753) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117351753
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCc1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C11H10ClNO3/c12-10-8(6-13-7-14)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6H2
InChIKeyBOJUSGXCNRGHNU-UHFFFAOYSA-N
XLogP2.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.34
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-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 117346568
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117325928

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 117351753) is 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine is O=C=NCc1ccc2c(c1Cl)OCCCO2.
What is the InChIKey of 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is BOJUSGXCNRGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-10-8(6-13-7-14)2-3-9-11(10)16-5-1-4-15-9/h2-3H,1,4-6H2.
What are the key properties of 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 239.66 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117351753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).