1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene

C13H15NO5S — CID 117478870

IUPAC1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H15NO5S/c1-18-9-6-10(13(4-5-13)14-8-15)12(19-2)11(7-9)20(3,16)17/h6-7H,4-5H2,1-3H3
InChIKeyCEDBNPCXJCRLSU-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.43
Rot. Bonds5

About 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene

1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene (PubChem CID 117478870) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
PubChem CID117478870
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)c(OC)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H15NO5S/c1-18-9-6-10(13(4-5-13)14-8-15)12(19-2)11(7-9)20(3,16)17/h6-7H,4-5H2,1-3H3
InChIKeyCEDBNPCXJCRLSU-UHFFFAOYSA-N
XLogP1.43
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
1-(2,5-dimethoxy-3-methylsulfonylphenyl)cyclopentan-1-amine
CID 117482413
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
2,5-difluoro-1-(1-isocyanatocyclopropyl)-3-methylsulfonylbenzene
CID 117435316
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene (CID 117478870) is 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene is COc1cc(C2(N=C=O)CC2)c(OC)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene?
The InChIKey is CEDBNPCXJCRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-18-9-6-10(13(4-5-13)14-8-15)12(19-2)11(7-9)20(3,16)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene?
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene has a molecular weight of 297.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene is sourced from PubChem (CID 117478870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).