1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene

C14H17NO3 — CID 117370308

IUPAC1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(OC)c(C)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C14H17NO3/c1-10-12(14(15-9-16)5-4-6-14)7-11(17-2)8-13(10)18-3/h7-8H,4-6H2,1-3H3
InChIKeyAOOVIJFEURQCMT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.73
Rot. Bonds4

About 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene

1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene (PubChem CID 117370308) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
PubChem CID117370308
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(OC)c(C)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C14H17NO3/c1-10-12(14(15-9-16)5-4-6-14)7-11(17-2)8-13(10)18-3/h7-8H,4-6H2,1-3H3
InChIKeyAOOVIJFEURQCMT-UHFFFAOYSA-N
XLogP2.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.73
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-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
CID 117440481

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene (CID 117370308) is 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene is COc1cc(OC)c(C)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene?
The InChIKey is AOOVIJFEURQCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-12(14(15-9-16)5-4-6-14)7-11(17-2)8-13(10)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene?
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene has a molecular weight of 247.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 117370308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).