2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

C13H17BrN2O3 — CID 83979683

IUPAC2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2ccc(O)c(Br)c2)CCN1
InChIInChI=1S/C13H17BrN2O3/c1-8-7-16(5-4-15-8)12(13(18)19)9-2-3-11(17)10(14)6-9/h2-3,6,8,12,15,17H,4-5,7H2,1H3,(H,18,19)
InChIKeyZIIVHRBUASQCEE-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.57
Rot. Bonds3

About 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid

2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83979683) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83979683
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2ccc(O)c(Br)c2)CCN1
InChIInChI=1S/C13H17BrN2O3/c1-8-7-16(5-4-15-8)12(13(18)19)9-2-3-11(17)10(14)6-9/h2-3,6,8,12,15,17H,4-5,7H2,1H3,(H,18,19)
InChIKeyZIIVHRBUASQCEE-UHFFFAOYSA-N
XLogP1.57
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83979683) is 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is CC1CN(C(C(=O)O)c2ccc(O)c(Br)c2)CCN1.
What is the InChIKey of 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is ZIIVHRBUASQCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-7-16(5-4-15-8)12(13(18)19)9-2-3-11(17)10(14)6-9/h2-3,6,8,12,15,17H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 329.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).