1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene

C13H15NO — CID 117290228

IUPAC1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C13H15NO/c1-10-6-11(2)8-12(7-10)13(14-9-15)4-3-5-13/h6-8H,3-5H2,1-2H3
InChIKeyUIDLEIGVEBAYHX-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.02
Rot. Bonds2

About 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene

1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene (PubChem CID 117290228) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
PubChem CID117290228
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C2(N=C=O)CCC2)c1
InChIInChI=1S/C13H15NO/c1-10-6-11(2)8-12(7-10)13(14-9-15)4-3-5-13/h6-8H,3-5H2,1-2H3
InChIKeyUIDLEIGVEBAYHX-UHFFFAOYSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
1-chloro-3-(1-isocyanatocyclopentyl)-5-methylsulfanylbenzene
CID 117423283
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
CID 117378046

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene?
The IUPAC name of 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene (CID 117290228) is 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene is Cc1cc(C)cc(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene?
The InChIKey is UIDLEIGVEBAYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-6-11(2)8-12(7-10)13(14-9-15)4-3-5-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene?
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene has a molecular weight of 201.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene is sourced from PubChem (CID 117290228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).