6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine

C14H15NO3 — CID 117364803

IUPAC6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NC1(c2cccc3c2OCCCO3)CCC1
InChIInChI=1S/C14H15NO3/c16-10-15-14(6-2-7-14)11-4-1-5-12-13(11)18-9-3-8-17-12/h1,4-5H,2-3,6-9H2
InChIKeySKCGIDDVXDUQTC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.56
Rot. Bonds2

About 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine

6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117364803) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117364803
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NC1(c2cccc3c2OCCCO3)CCC1
InChIInChI=1S/C14H15NO3/c16-10-15-14(6-2-7-14)11-4-1-5-12-13(11)18-9-3-8-17-12/h1,4-5H,2-3,6-9H2
InChIKeySKCGIDDVXDUQTC-UHFFFAOYSA-N
XLogP2.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.56
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-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 117494119
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 117364803) is 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine is O=C=NC1(c2cccc3c2OCCCO3)CCC1.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is SKCGIDDVXDUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-10-15-14(6-2-7-14)11-4-1-5-12-13(11)18-9-3-8-17-12/h1,4-5H,2-3,6-9H2.
What are the key properties of 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 245.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117364803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).