4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole

C14H14ClNO3 — CID 117448713

IUPAC4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESCCc1c(C2(N=C=O)CCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C14H14ClNO3/c1-2-9-10(14(16-7-17)4-3-5-14)6-11-13(12(9)15)19-8-18-11/h6H,2-5,8H2,1H3
InChIKeyAVJGIEVXFPKGKR-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.35
Rot. Bonds3

About 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole

4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole (PubChem CID 117448713) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
PubChem CID117448713
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
SMILESCCc1c(C2(N=C=O)CCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C14H14ClNO3/c1-2-9-10(14(16-7-17)4-3-5-14)6-11-13(12(9)15)19-8-18-11/h6H,2-5,8H2,1H3
InChIKeyAVJGIEVXFPKGKR-UHFFFAOYSA-N
XLogP3.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.35
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-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The IUPAC name of 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole (CID 117448713) is 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The canonical SMILES for 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole is CCc1c(C2(N=C=O)CCC2)cc2c(c1Cl)OCO2.
What is the InChIKey of 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
The InChIKey is AVJGIEVXFPKGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-9-10(14(16-7-17)4-3-5-14)6-11-13(12(9)15)19-8-18-11/h6H,2-5,8H2,1H3.
What are the key properties of 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole?
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole has a molecular weight of 279.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole is sourced from PubChem (CID 117448713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).