4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene

C14H16BrNO — CID 117474518

IUPAC4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)cc1C1(N=C=O)CCC1
InChIInChI=1S/C14H16BrNO/c1-10(2)12-5-4-11(15)8-13(12)14(16-9-17)6-3-7-14/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyREYFRUUOVMSWGA-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.29
Rot. Bonds3

About 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene

4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene (PubChem CID 117474518) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
PubChem CID117474518
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(Br)cc1C1(N=C=O)CCC1
InChIInChI=1S/C14H16BrNO/c1-10(2)12-5-4-11(15)8-13(12)14(16-9-17)6-3-7-14/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyREYFRUUOVMSWGA-UHFFFAOYSA-N
XLogP4.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.29
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-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
1-(5-bromo-2-propan-2-ylphenyl)cyclopropan-1-ol
CID 84804882
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
CID 117407885
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene?
The IUPAC name of 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene (CID 117474518) is 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene is CC(C)c1ccc(Br)cc1C1(N=C=O)CCC1.
What is the InChIKey of 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene?
The InChIKey is REYFRUUOVMSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-10(2)12-5-4-11(15)8-13(12)14(16-9-17)6-3-7-14/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene?
4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene has a molecular weight of 294.19 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene is sourced from PubChem (CID 117474518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).