1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene

C12H12BrNO — CID 166055232

IUPAC1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene
SMILESO=C=NC1(Cc2ccccc2Br)CCC1
InChIInChI=1S/C12H12BrNO/c13-11-5-2-1-4-10(11)8-12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-8H2
InChIKeyYPMAQSBDVWBMJQ-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.25
Rot. Bonds3

About 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene

1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene (PubChem CID 166055232) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene
PubChem CID166055232
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene
SMILESO=C=NC1(Cc2ccccc2Br)CCC1
InChIInChI=1S/C12H12BrNO/c13-11-5-2-1-4-10(11)8-12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-8H2
InChIKeyYPMAQSBDVWBMJQ-UHFFFAOYSA-N
XLogP3.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.25
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-isocyanatocyclopentyl)methylbenzene
CID 105453635
1-[(2-bromophenyl)methyl]cyclooctan-1-amine
CID 80603079
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CID 84730094
2-[(2-bromophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-amine
CID 54919338
2-(2-bromophenyl)-1-(1-phenylcyclopentyl)ethanamine
CID 63417762
1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
2-[(2-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103755
6-[(2-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-amine
CID 79330967
1-[2-(2-bromophenyl)ethyl]-N-methylcyclopropan-1-amine
CID 83693333
1-[(2-bromophenyl)methyl]borinane-2,6-dione
CID 68856766
2-[(2-bromophenyl)methyl]-2-ethylpiperidine
CID 115058886
1-[1-amino-2-(2-bromophenyl)ethyl]-N,N-dimethylcyclohexan-1-amine
CID 79066221

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene?
The IUPAC name of 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene (CID 166055232) is 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene.
What is the SMILES notation for 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene?
The canonical SMILES for 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene is O=C=NC1(Cc2ccccc2Br)CCC1.
What is the InChIKey of 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene?
The InChIKey is YPMAQSBDVWBMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-11-5-2-1-4-10(11)8-12(14-9-15)6-3-7-12/h1-2,4-5H,3,6-8H2.
What are the key properties of 1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene?
1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene has a molecular weight of 266.14 g/mol, XLogP of 3.25, 3 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)methyl]benzene is sourced from PubChem (CID 166055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).