7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol

C14H14ClNO4 — CID 117476390

IUPAC7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESO=C=NC1(c2c(O)c(Cl)cc3c2OCCO3)CCCC1
InChIInChI=1S/C14H14ClNO4/c15-9-7-10-13(20-6-5-19-10)11(12(9)18)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2
InChIKeyDBHZDPVOTGAFQB-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.92
Rot. Bonds2

About 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol

7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117476390) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117476390
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESO=C=NC1(c2c(O)c(Cl)cc3c2OCCO3)CCCC1
InChIInChI=1S/C14H14ClNO4/c15-9-7-10-13(20-6-5-19-10)11(12(9)18)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2
InChIKeyDBHZDPVOTGAFQB-UHFFFAOYSA-N
XLogP2.92
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054
2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
CID 117418605
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117476390) is 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol is O=C=NC1(c2c(O)c(Cl)cc3c2OCCO3)CCCC1.
What is the InChIKey of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is DBHZDPVOTGAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c15-9-7-10-13(20-6-5-19-10)11(12(9)18)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2.
What are the key properties of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 295.72 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117476390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).