6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine

C13H12BrNO3 — CID 117494709

IUPAC6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NC1(c2cc(Br)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C13H12BrNO3/c14-10-6-9(13(2-3-13)15-8-16)7-11-12(10)18-5-1-4-17-11/h6-7H,1-5H2
InChIKeyHNYRYBDOPXIQSV-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.94
Rot. Bonds2

About 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine

6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117494709) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117494709
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NC1(c2cc(Br)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C13H12BrNO3/c14-10-6-9(13(2-3-13)15-8-16)7-11-12(10)18-5-1-4-17-11/h6-7H,1-5H2
InChIKeyHNYRYBDOPXIQSV-UHFFFAOYSA-N
XLogP2.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.94
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-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
CID 117493003
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 117494709) is 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine is O=C=NC1(c2cc(Br)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is HNYRYBDOPXIQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-6-9(13(2-3-13)15-8-16)7-11-12(10)18-5-1-4-17-11/h6-7H,1-5H2.
What are the key properties of 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine?
6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 310.15 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117494709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).