6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine

C13H12ClNO3 — CID 117418332

IUPAC6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
SMILESO=C=NC1(c2c(Cl)ccc3c2COCO3)CCC1
InChIInChI=1S/C13H12ClNO3/c14-10-2-3-11-9(6-17-8-18-11)12(10)13(15-7-16)4-1-5-13/h2-3H,1,4-6,8H2
InChIKeyJCYCPAXMTPSADQ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.92
Rot. Bonds2

About 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine

6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine (PubChem CID 117418332) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
PubChem CID117418332
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
SMILESO=C=NC1(c2c(Cl)ccc3c2COCO3)CCC1
InChIInChI=1S/C13H12ClNO3/c14-10-2-3-11-9(6-17-8-18-11)12(10)13(15-7-16)4-1-5-13/h2-3H,1,4-6,8H2
InChIKeyJCYCPAXMTPSADQ-UHFFFAOYSA-N
XLogP2.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.92
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

5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine?
The IUPAC name of 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine (CID 117418332) is 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine.
What is the SMILES notation for 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine?
The canonical SMILES for 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine is O=C=NC1(c2c(Cl)ccc3c2COCO3)CCC1.
What is the InChIKey of 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine?
The InChIKey is JCYCPAXMTPSADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-10-2-3-11-9(6-17-8-18-11)12(10)13(15-7-16)4-1-5-13/h2-3H,1,4-6,8H2.
What are the key properties of 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine?
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine has a molecular weight of 265.70 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine is sourced from PubChem (CID 117418332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).