6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole

C12H11NO3 — CID 117309059

IUPAC6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
SMILESCc1cc(C2(N=C=O)CC2)cc2c1OCO2
InChIInChI=1S/C12H11NO3/c1-8-4-9(12(2-3-12)13-6-14)5-10-11(8)16-7-15-10/h4-5H,2-3,7H2,1H3
InChIKeyLTNRZJCJGRHQEA-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.05
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole

6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole (PubChem CID 117309059) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
PubChem CID117309059
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
SMILESCc1cc(C2(N=C=O)CC2)cc2c1OCO2
InChIInChI=1S/C12H11NO3/c1-8-4-9(12(2-3-12)13-6-14)5-10-11(8)16-7-15-10/h4-5H,2-3,7H2,1H3
InChIKeyLTNRZJCJGRHQEA-UHFFFAOYSA-N
XLogP2.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.05
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-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
CID 117112559
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117494709
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole (CID 117309059) is 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole is Cc1cc(C2(N=C=O)CC2)cc2c1OCO2.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole?
The InChIKey is LTNRZJCJGRHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-4-9(12(2-3-12)13-6-14)5-10-11(8)16-7-15-10/h4-5H,2-3,7H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole?
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole has a molecular weight of 217.22 g/mol, XLogP of 2.05, 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-methyl-1,3-benzodioxole is sourced from PubChem (CID 117309059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).