1-bromo-4-(1-isocyanato-2-methylpropyl)benzene

C11H12BrNO — CID 82088381

IUPAC1-bromo-4-(1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)C(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(2)11(13-7-14)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
InChIKeyMGSQZZGDJUXDAL-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.48
Rot. Bonds3

About 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene

1-bromo-4-(1-isocyanato-2-methylpropyl)benzene (PubChem CID 82088381) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-isocyanato-2-methylpropyl)benzene
PubChem CID82088381
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-bromo-4-(1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)C(N=C=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(2)11(13-7-14)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
InChIKeyMGSQZZGDJUXDAL-UHFFFAOYSA-N
XLogP3.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.48
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-4-(1-isocyanatoethyl)benzene
CID 610983
2-(4-bromophenyl)-2-isocyanatoacetaldehyde
CID 174903715
1-bromo-4-(1-chloro-2-methylpropyl)benzene
CID 63428554
1-bromo-4-but-3-en-2-ylbenzene
CID 575789
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1-bromo-4-[(2R)-but-3-en-2-yl]benzene
CID 11241287
1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene
CID 114774689
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene?
The IUPAC name of 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene (CID 82088381) is 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene?
The canonical SMILES for 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene is CC(C)C(N=C=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene?
The InChIKey is MGSQZZGDJUXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8(2)11(13-7-14)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3.
What are the key properties of 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene?
1-bromo-4-(1-isocyanato-2-methylpropyl)benzene has a molecular weight of 254.13 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-isocyanato-2-methylpropyl)benzene is sourced from PubChem (CID 82088381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).