5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol

C14H16BrNO2 — CID 117494889

IUPAC5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
SMILESCc1cc(Br)c(C)c(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16BrNO2/c1-9-7-11(15)10(2)13(18)12(9)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3
InChIKeyVLSGLPDERCBPRG-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.88
Rot. Bonds2

About 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol

5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol (PubChem CID 117494889) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol.

Molecular Properties

Compound Name5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
PubChem CID117494889
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
SMILESCc1cc(Br)c(C)c(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16BrNO2/c1-9-7-11(15)10(2)13(18)12(9)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3
InChIKeyVLSGLPDERCBPRG-UHFFFAOYSA-N
XLogP3.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
CID 117452981
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117493014
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The IUPAC name of 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol (CID 117494889) is 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol.
What is the SMILES notation for 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The canonical SMILES for 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol is Cc1cc(Br)c(C)c(O)c1C1(N=C=O)CCCC1.
What is the InChIKey of 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The InChIKey is VLSGLPDERCBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-7-11(15)10(2)13(18)12(9)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol has a molecular weight of 310.19 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol is sourced from PubChem (CID 117494889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).