1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

C13H14BrNO — CID 117449466

IUPAC1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCc1ccc(Br)c(C2(N=C=O)CCC2)c1C
InChIInChI=1S/C13H14BrNO/c1-9-4-5-11(14)12(10(9)2)13(15-8-16)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyWNFKAUKUCBJABL-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.78
Rot. Bonds2

About 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (PubChem CID 117449466) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
PubChem CID117449466
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCc1ccc(Br)c(C2(N=C=O)CCC2)c1C
InChIInChI=1S/C13H14BrNO/c1-9-4-5-11(14)12(10(9)2)13(15-8-16)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyWNFKAUKUCBJABL-UHFFFAOYSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.78
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

1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
N-[3-bromo-6-hydroxy-2-(1-isocyanatocyclopropyl)phenyl]acetamide
CID 117495903
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The IUPAC name of 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (CID 117449466) is 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The canonical SMILES for 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is Cc1ccc(Br)c(C2(N=C=O)CCC2)c1C.
What is the InChIKey of 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The InChIKey is WNFKAUKUCBJABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-9-4-5-11(14)12(10(9)2)13(15-8-16)6-3-7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene has a molecular weight of 280.16 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is sourced from PubChem (CID 117449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).