2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene

C13H14BrNO2 — CID 117477006

IUPAC2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C13H14BrNO2/c1-17-8-10-3-4-11(7-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPRLINGHWAGNCBR-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.31
Rot. Bonds4

About 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene

2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene (PubChem CID 117477006) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
PubChem CID117477006
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CCC2)cc1Br
InChIInChI=1S/C13H14BrNO2/c1-17-8-10-3-4-11(7-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPRLINGHWAGNCBR-UHFFFAOYSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
CID 117499149
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
CID 117474514
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene?
The IUPAC name of 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene (CID 117477006) is 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene.
What is the SMILES notation for 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene?
The canonical SMILES for 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene is COCc1ccc(C2(N=C=O)CCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene?
The InChIKey is PRLINGHWAGNCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-17-8-10-3-4-11(7-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene?
2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene has a molecular weight of 296.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene is sourced from PubChem (CID 117477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).