6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole

C13H13NO4 — CID 117369778

IUPAC6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
SMILESCOc1cc(C2(N=C=O)CCC2)cc2c1OCO2
InChIInChI=1S/C13H13NO4/c1-16-10-5-9(6-11-12(10)18-8-17-11)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyKEOQUEWFHFSAQI-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.14
Rot. Bonds3

About 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole

6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole (PubChem CID 117369778) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
PubChem CID117369778
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
SMILESCOc1cc(C2(N=C=O)CCC2)cc2c1OCO2
InChIInChI=1S/C13H13NO4/c1-16-10-5-9(6-11-12(10)18-8-17-11)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3
InChIKeyKEOQUEWFHFSAQI-UHFFFAOYSA-N
XLogP2.14
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
4-bromo-5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117494681
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
4-chloro-5-ethyl-6-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117448713
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117496184

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole?
The IUPAC name of 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole (CID 117369778) is 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole.
What is the SMILES notation for 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole?
The canonical SMILES for 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole is COc1cc(C2(N=C=O)CCC2)cc2c1OCO2.
What is the InChIKey of 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole?
The InChIKey is KEOQUEWFHFSAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-10-5-9(6-11-12(10)18-8-17-11)13(14-7-15)3-2-4-13/h5-6H,2-4,8H2,1H3.
What are the key properties of 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole?
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole has a molecular weight of 247.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole is sourced from PubChem (CID 117369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).