7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole

C14H14ClNO3 — CID 117448718

IUPAC7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
SMILESCc1c(C2(N=C=O)CCCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H14ClNO3/c1-9-10(14(16-7-17)4-2-3-5-14)6-11(15)13-12(9)18-8-19-13/h6H,2-5,8H2,1H3
InChIKeyUPYPRQRRQZGIJV-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.48
Rot. Bonds2

About 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole

7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole (PubChem CID 117448718) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
PubChem CID117448718
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
SMILESCc1c(C2(N=C=O)CCCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H14ClNO3/c1-9-10(14(16-7-17)4-2-3-5-14)6-11(15)13-12(9)18-8-19-13/h6H,2-5,8H2,1H3
InChIKeyUPYPRQRRQZGIJV-UHFFFAOYSA-N
XLogP3.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.48
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-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole?
The IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole (CID 117448718) is 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole.
What is the SMILES notation for 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole?
The canonical SMILES for 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole is Cc1c(C2(N=C=O)CCCC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole?
The InChIKey is UPYPRQRRQZGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9-10(14(16-7-17)4-2-3-5-14)6-11(15)13-12(9)18-8-19-13/h6H,2-5,8H2,1H3.
What are the key properties of 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole?
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole has a molecular weight of 279.72 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole is sourced from PubChem (CID 117448718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).