6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole

C13H13NO3 — CID 117333978

IUPAC6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
SMILESCc1c(C2(N=C=O)CC2)cc2c(c1C)OCO2
InChIInChI=1S/C13H13NO3/c1-8-9(2)12-11(16-7-17-12)5-10(8)13(3-4-13)14-6-15/h5H,3-4,7H2,1-2H3
InChIKeyNJBJXHHRQPGKAJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.36
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole

6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole (PubChem CID 117333978) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
PubChem CID117333978
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
SMILESCc1c(C2(N=C=O)CC2)cc2c(c1C)OCO2
InChIInChI=1S/C13H13NO3/c1-8-9(2)12-11(16-7-17-12)5-10(8)13(3-4-13)14-6-15/h5H,3-4,7H2,1-2H3
InChIKeyNJBJXHHRQPGKAJ-UHFFFAOYSA-N
XLogP2.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.36
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

4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
6-(fluoromethyl)-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117375423
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole (CID 117333978) is 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole is Cc1c(C2(N=C=O)CC2)cc2c(c1C)OCO2.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole?
The InChIKey is NJBJXHHRQPGKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-9(2)12-11(16-7-17-12)5-10(8)13(3-4-13)14-6-15/h5H,3-4,7H2,1-2H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole?
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole has a molecular weight of 231.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 117333978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).