2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol

C12H12BrNO2 — CID 117452981

IUPAC2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
SMILESCc1cc(O)c(Br)c(C)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12BrNO2/c1-7-5-9(16)11(13)8(2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeySCZRDMZYCMQDTI-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.10
Rot. Bonds2

About 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol

2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol (PubChem CID 117452981) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol.

Molecular Properties

Compound Name2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
PubChem CID117452981
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
SMILESCc1cc(O)c(Br)c(C)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12BrNO2/c1-7-5-9(16)11(13)8(2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeySCZRDMZYCMQDTI-UHFFFAOYSA-N
XLogP3.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
1-(1-isocyanatocyclopropyl)-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117360112
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
2-bromo-4-(1-hydroxycyclopropyl)-3,5-dimethylphenol
CID 117395622
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol?
The IUPAC name of 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol (CID 117452981) is 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol.
What is the SMILES notation for 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol?
The canonical SMILES for 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol is Cc1cc(O)c(Br)c(C)c1C1(N=C=O)CC1.
What is the InChIKey of 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol?
The InChIKey is SCZRDMZYCMQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7-5-9(16)11(13)8(2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol?
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol has a molecular weight of 282.14 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol is sourced from PubChem (CID 117452981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).