8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine

C16H18ClNO3 — CID 117492691

IUPAC8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)c1c(C2(N=C=O)CCC2)cc(Cl)c2c1OCCO2
InChIInChI=1S/C16H18ClNO3/c1-10(2)13-11(16(18-9-19)4-3-5-16)8-12(17)14-15(13)21-7-6-20-14/h8,10H,3-7H2,1-2H3
InChIKeyPBWXRWGFAOFOFS-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.95
Rot. Bonds3

About 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine

8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine (PubChem CID 117492691) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
PubChem CID117492691
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)c1c(C2(N=C=O)CCC2)cc(Cl)c2c1OCCO2
InChIInChI=1S/C16H18ClNO3/c1-10(2)13-11(16(18-9-19)4-3-5-16)8-12(17)14-15(13)21-7-6-20-14/h8,10H,3-7H2,1-2H3
InChIKeyPBWXRWGFAOFOFS-UHFFFAOYSA-N
XLogP3.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.95
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
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
CID 117422868
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine (CID 117492691) is 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine is CC(C)c1c(C2(N=C=O)CCC2)cc(Cl)c2c1OCCO2.
What is the InChIKey of 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is PBWXRWGFAOFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(2)13-11(16(18-9-19)4-3-5-16)8-12(17)14-15(13)21-7-6-20-14/h8,10H,3-7H2,1-2H3.
What are the key properties of 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine?
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 307.78 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117492691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).