4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole

C13H12BrNO3 — CID 117494692

IUPAC4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
SMILESO=C=NC1(c2ccc(Br)c3c2OCO3)CCCC1
InChIInChI=1S/C13H12BrNO3/c14-10-4-3-9(11-12(10)18-8-17-11)13(15-7-16)5-1-2-6-13/h3-4H,1-2,5-6,8H2
InChIKeyMWPARVBPUMFEHC-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole

4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole (PubChem CID 117494692) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
PubChem CID117494692
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
SMILESO=C=NC1(c2ccc(Br)c3c2OCO3)CCCC1
InChIInChI=1S/C13H12BrNO3/c14-10-4-3-9(11-12(10)18-8-17-11)13(15-7-16)5-1-2-6-13/h3-4H,1-2,5-6,8H2
InChIKeyMWPARVBPUMFEHC-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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

4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 117393166
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The IUPAC name of 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole (CID 117494692) is 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The canonical SMILES for 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole is O=C=NC1(c2ccc(Br)c3c2OCO3)CCCC1.
What is the InChIKey of 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The InChIKey is MWPARVBPUMFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-4-3-9(11-12(10)18-8-17-11)13(15-7-16)5-1-2-6-13/h3-4H,1-2,5-6,8H2.
What are the key properties of 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole has a molecular weight of 310.15 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole is sourced from PubChem (CID 117494692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).