5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol

C12H12BrNO3 — CID 117479756

IUPAC5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
SMILESCOc1c(O)cc(Br)c(C)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12BrNO3/c1-7-8(13)5-9(16)11(17-2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeyQNGHZNBSUNLWJV-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol

5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol (PubChem CID 117479756) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol.

Molecular Properties

Compound Name5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
PubChem CID117479756
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
SMILESCOc1c(O)cc(Br)c(C)c1C1(N=C=O)CC1
InChIInChI=1S/C12H12BrNO3/c1-7-8(13)5-9(16)11(17-2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeyQNGHZNBSUNLWJV-UHFFFAOYSA-N
XLogP2.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
CID 117499069
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
CID 117452981
3-(1-aminocyclopropyl)-5-bromo-2-methoxy-4-methylphenol
CID 117432726
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol?
The IUPAC name of 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol (CID 117479756) is 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol.
What is the SMILES notation for 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol?
The canonical SMILES for 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol is COc1c(O)cc(Br)c(C)c1C1(N=C=O)CC1.
What is the InChIKey of 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol?
The InChIKey is QNGHZNBSUNLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7-8(13)5-9(16)11(17-2)10(7)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol?
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol has a molecular weight of 298.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol is sourced from PubChem (CID 117479756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).