5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole

C12H10BrNO3 — CID 117476915

IUPAC5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESO=C=NC1(c2c(Br)ccc3c2OCO3)CCC1
InChIInChI=1S/C12H10BrNO3/c13-8-2-3-9-11(17-7-16-9)10(8)12(14-6-15)4-1-5-12/h2-3H,1,4-5,7H2
InChIKeyIHRBAJLXGIUVNI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.89
Rot. Bonds2

About 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole

5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole (PubChem CID 117476915) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
PubChem CID117476915
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESO=C=NC1(c2c(Br)ccc3c2OCO3)CCC1
InChIInChI=1S/C12H10BrNO3/c13-8-2-3-9-11(17-7-16-9)10(8)12(14-6-15)4-1-5-12/h2-3H,1,4-5,7H2
InChIKeyIHRBAJLXGIUVNI-UHFFFAOYSA-N
XLogP2.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.89
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'}

Analyze 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole (CID 117476915) is 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole is O=C=NC1(c2c(Br)ccc3c2OCO3)CCC1.
What is the InChIKey of 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The InChIKey is IHRBAJLXGIUVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-8-2-3-9-11(17-7-16-9)10(8)12(14-6-15)4-1-5-12/h2-3H,1,4-5,7H2.
What are the key properties of 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole has a molecular weight of 296.12 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole is sourced from PubChem (CID 117476915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).