8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C16H18ClNO3 — CID 117492672

IUPAC8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1c2c(cc(Cl)c1C1(N=C=O)CCCC1)OCCCO2
InChIInChI=1S/C16H18ClNO3/c1-11-14(16(18-10-19)5-2-3-6-16)12(17)9-13-15(11)21-8-4-7-20-13/h9H,2-8H2,1H3
InChIKeyOVOHRHADYQMSCS-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.91
Rot. Bonds2

About 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine

8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117492672) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117492672
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1c2c(cc(Cl)c1C1(N=C=O)CCCC1)OCCCO2
InChIInChI=1S/C16H18ClNO3/c1-11-14(16(18-10-19)5-2-3-6-16)12(17)9-13-15(11)21-8-4-7-20-13/h9H,2-8H2,1H3
InChIKeyOVOHRHADYQMSCS-UHFFFAOYSA-N
XLogP3.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.91
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

7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117494709
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 117492672) is 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine is Cc1c2c(cc(Cl)c1C1(N=C=O)CCCC1)OCCCO2.
What is the InChIKey of 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is OVOHRHADYQMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11-14(16(18-10-19)5-2-3-6-16)12(17)9-13-15(11)21-8-4-7-20-13/h9H,2-8H2,1H3.
What are the key properties of 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 307.78 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117492672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).