6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol

C11H8ClNO4 — CID 117386890

IUPAC6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
SMILESO=C=NC1(c2c(O)c(Cl)cc3c2OCO3)CC1
InChIInChI=1S/C11H8ClNO4/c12-6-3-7-10(17-5-16-7)8(9(6)15)11(1-2-11)13-4-14/h3,15H,1-2,5H2
InChIKeyJJRUNHNIWXHLQH-UHFFFAOYSA-N
MW253.64 g/mol
LogP2.10
Rot. Bonds2

About 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol

6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol (PubChem CID 117386890) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
PubChem CID117386890
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Name6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
SMILESO=C=NC1(c2c(O)c(Cl)cc3c2OCO3)CC1
InChIInChI=1S/C11H8ClNO4/c12-6-3-7-10(17-5-16-7)8(9(6)15)11(1-2-11)13-4-14/h3,15H,1-2,5H2
InChIKeyJJRUNHNIWXHLQH-UHFFFAOYSA-N
XLogP2.10
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 52.10
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'}

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Related Compounds

7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol (CID 117386890) is 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol is O=C=NC1(c2c(O)c(Cl)cc3c2OCO3)CC1.
What is the InChIKey of 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol?
The InChIKey is JJRUNHNIWXHLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c12-6-3-7-10(17-5-16-7)8(9(6)15)11(1-2-11)13-4-14/h3,15H,1-2,5H2.
What are the key properties of 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol?
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol has a molecular weight of 253.64 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117386890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).