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

C10H8ClNO4 — CID 117355985

IUPAC6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESO=C=NCc1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C10H8ClNO4/c11-9-6(4-12-5-13)10-8(3-7(9)14)15-1-2-16-10/h3,14H,1-2,4H2
InChIKeyJXZJLYVUMGCKHC-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.65
Rot. Bonds2

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

6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117355985) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117355985
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESO=C=NCc1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C10H8ClNO4/c11-9-6(4-12-5-13)10-8(3-7(9)14)15-1-2-16-10/h3,14H,1-2,4H2
InChIKeyJXZJLYVUMGCKHC-UHFFFAOYSA-N
XLogP1.65
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
6-chloro-5-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456202
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117355985) is 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is O=C=NCc1c(Cl)c(O)cc2c1OCCO2.
What is the InChIKey of 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is JXZJLYVUMGCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-9-6(4-12-5-13)10-8(3-7(9)14)15-1-2-16-10/h3,14H,1-2,4H2.
What are the key properties of 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 241.63 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117355985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).