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

C13H12ClNO3 — CID 117418343

IUPAC4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
SMILESO=C=NC1(c2ccc(Cl)c3c2OCO3)CCCC1
InChIInChI=1S/C13H12ClNO3/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
InChIKeyOJUWWFLUCPFGOG-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.17
Rot. Bonds2

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

4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole (PubChem CID 117418343) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
PubChem CID117418343
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
SMILESO=C=NC1(c2ccc(Cl)c3c2OCO3)CCCC1
InChIInChI=1S/C13H12ClNO3/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
InChIKeyOJUWWFLUCPFGOG-UHFFFAOYSA-N
XLogP3.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.17
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-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The IUPAC name of 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole (CID 117418343) is 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The canonical SMILES for 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole is O=C=NC1(c2ccc(Cl)c3c2OCO3)CCCC1.
What is the InChIKey of 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
The InChIKey is OJUWWFLUCPFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/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-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole?
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole has a molecular weight of 265.70 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole is sourced from PubChem (CID 117418343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).