5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole

C11H8ClNO3 — CID 117347940

IUPAC5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1(c2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C11H8ClNO3/c12-7-1-2-8-10(16-6-15-8)9(7)11(3-4-11)13-5-14/h1-2H,3-4,6H2
InChIKeyVAJPDHMNYKJCNF-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.39
Rot. Bonds2

About 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole

5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole (PubChem CID 117347940) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
PubChem CID117347940
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
SMILESO=C=NC1(c2c(Cl)ccc3c2OCO3)CC1
InChIInChI=1S/C11H8ClNO3/c12-7-1-2-8-10(16-6-15-8)9(7)11(3-4-11)13-5-14/h1-2H,3-4,6H2
InChIKeyVAJPDHMNYKJCNF-UHFFFAOYSA-N
XLogP2.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.39
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-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The IUPAC name of 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole (CID 117347940) is 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The canonical SMILES for 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole is O=C=NC1(c2c(Cl)ccc3c2OCO3)CC1.
What is the InChIKey of 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
The InChIKey is VAJPDHMNYKJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c12-7-1-2-8-10(16-6-15-8)9(7)11(3-4-11)13-5-14/h1-2H,3-4,6H2.
What are the key properties of 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole?
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole has a molecular weight of 237.64 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole is sourced from PubChem (CID 117347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).