4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole

C13H12BrNO3 — CID 117494681

IUPAC4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(c(Br)c1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C13H12BrNO3/c1-8-5-9-12(18-7-17-9)11(14)10(8)13(15-6-16)3-2-4-13/h5H,2-4,7H2,1H3
InChIKeyMADKNWCGELLBDP-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.20
Rot. Bonds2

About 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole

4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole (PubChem CID 117494681) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
PubChem CID117494681
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
SMILESCc1cc2c(c(Br)c1C1(N=C=O)CCC1)OCO2
InChIInChI=1S/C13H12BrNO3/c1-8-5-9-12(18-7-17-9)11(14)10(8)13(15-6-16)3-2-4-13/h5H,2-4,7H2,1H3
InChIKeyMADKNWCGELLBDP-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-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-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The IUPAC name of 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole (CID 117494681) is 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The canonical SMILES for 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole is Cc1cc2c(c(Br)c1C1(N=C=O)CCC1)OCO2.
What is the InChIKey of 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
The InChIKey is MADKNWCGELLBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-5-9-12(18-7-17-9)11(14)10(8)13(15-6-16)3-2-4-13/h5H,2-4,7H2,1H3.
What are the key properties of 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole?
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole has a molecular weight of 310.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole is sourced from PubChem (CID 117494681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).