4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol

C18H14Br2N2O2 — CID 139631899

IUPAC4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol
SMILESOc1ccc(-c2nc(CBr)c(-c3ccc(O)cc3)nc2CBr)cc1
InChIInChI=1S/C18H14Br2N2O2/c19-9-15-17(11-1-5-13(23)6-2-11)21-16(10-20)18(22-15)12-3-7-14(24)8-4-12/h1-8,23-24H,9-10H2
InChIKeyJWIRABREYRRQPZ-UHFFFAOYSA-N
MW450.13 g/mol
LogP5.01
Rot. Bonds4

About 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol

4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol (PubChem CID 139631899) has the molecular formula C18H14Br2N2O2 and a molecular weight of 450.13 g/mol. Its IUPAC name is 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol.

Molecular Properties

Compound Name4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol
PubChem CID139631899
Molecular FormulaC18H14Br2N2O2
Molecular Weight450.13 g/mol
Exact Mass447.94
IUPAC Name4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol
SMILESOc1ccc(-c2nc(CBr)c(-c3ccc(O)cc3)nc2CBr)cc1
InChIInChI=1S/C18H14Br2N2O2/c19-9-15-17(11-1-5-13(23)6-2-11)21-16(10-20)18(22-15)12-3-7-14(24)8-4-12/h1-8,23-24H,9-10H2
InChIKeyJWIRABREYRRQPZ-UHFFFAOYSA-N
XLogP5.01
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.13
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol
CID 139631881
4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol
CID 176883542
4-[2-(hydroxymethyl)-5-methyl-1H-imidazol-4-yl]phenol
CID 105456043
4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 14496018
ethane;4-(4-methylphenyl)phenol
CID 161379556
4-[2,5-bis(prop-1-en-2-yl)pyrimidin-4-yl]phenol
CID 141482301
4-[5-(4-hydroxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenol
CID 716380
4-[3-ethyl-5-(trifluoromethyl)quinoxalin-2-yl]phenol
CID 135923339
4-(5-ethyl-2-methyl-1H-imidazol-4-yl)phenol
CID 105454397
4-[2-(hydroxymethyl)-5-methyl-1,3-thiazol-4-yl]phenol
CID 105477646
4-methylphenol
CID 70549076
4-(4-hydroxyphenyl)phenol;methanol
CID 159599615

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The IUPAC name of 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol (CID 139631899) is 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol.
What is the SMILES notation for 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The canonical SMILES for 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol is Oc1ccc(-c2nc(CBr)c(-c3ccc(O)cc3)nc2CBr)cc1.
What is the InChIKey of 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
The InChIKey is JWIRABREYRRQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N2O2/c19-9-15-17(11-1-5-13(23)6-2-11)21-16(10-20)18(22-15)12-3-7-14(24)8-4-12/h1-8,23-24H,9-10H2.
What are the key properties of 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol?
4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol has a molecular weight of 450.13 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol is sourced from PubChem (CID 139631899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).