3-bromo-4-(1-isocyanatocyclopentyl)phenol

C12H12BrNO2 — CID 117452968

IUPAC3-bromo-4-(1-isocyanatocyclopentyl)phenol
SMILESO=C=NC1(c2ccc(O)cc2Br)CCCC1
InChIInChI=1S/C12H12BrNO2/c13-11-7-9(16)3-4-10(11)12(14-8-15)5-1-2-6-12/h3-4,7,16H,1-2,5-6H2
InChIKeyDCUHDFILNDSBTJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.26
Rot. Bonds2

About 3-bromo-4-(1-isocyanatocyclopentyl)phenol

3-bromo-4-(1-isocyanatocyclopentyl)phenol (PubChem CID 117452968) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-4-(1-isocyanatocyclopentyl)phenol.

Molecular Properties

Compound Name3-bromo-4-(1-isocyanatocyclopentyl)phenol
PubChem CID117452968
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-4-(1-isocyanatocyclopentyl)phenol
SMILESO=C=NC1(c2ccc(O)cc2Br)CCCC1
InChIInChI=1S/C12H12BrNO2/c13-11-7-9(16)3-4-10(11)12(14-8-15)5-1-2-6-12/h3-4,7,16H,1-2,5-6H2
InChIKeyDCUHDFILNDSBTJ-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-isocyanatocyclopentyl)phenol?
The IUPAC name of 3-bromo-4-(1-isocyanatocyclopentyl)phenol (CID 117452968) is 3-bromo-4-(1-isocyanatocyclopentyl)phenol.
What is the SMILES notation for 3-bromo-4-(1-isocyanatocyclopentyl)phenol?
The canonical SMILES for 3-bromo-4-(1-isocyanatocyclopentyl)phenol is O=C=NC1(c2ccc(O)cc2Br)CCCC1.
What is the InChIKey of 3-bromo-4-(1-isocyanatocyclopentyl)phenol?
The InChIKey is DCUHDFILNDSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-11-7-9(16)3-4-10(11)12(14-8-15)5-1-2-6-12/h3-4,7,16H,1-2,5-6H2.
What are the key properties of 3-bromo-4-(1-isocyanatocyclopentyl)phenol?
3-bromo-4-(1-isocyanatocyclopentyl)phenol has a molecular weight of 282.14 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-isocyanatocyclopentyl)phenol is sourced from PubChem (CID 117452968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).