4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid

C12H15BrClN3O2 — CID 155684189

IUPAC4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(Cl)c1NC[C@H]1CNCCN1
InChIInChI=1S/C12H15BrClN3O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-6-7-5-15-3-4-16-7/h1-2,7,15-17H,3-6H2,(H,18,19)/t7-/m1/s1
InChIKeyOIVPDIRNIIWBIW-SSDOTTSWSA-N
MW348.63 g/mol
LogP1.77
Rot. Bonds4

About 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid

4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid (PubChem CID 155684189) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid
PubChem CID155684189
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC Name4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(Cl)c1NC[C@H]1CNCCN1
InChIInChI=1S/C12H15BrClN3O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-6-7-5-15-3-4-16-7/h1-2,7,15-17H,3-6H2,(H,18,19)/t7-/m1/s1
InChIKeyOIVPDIRNIIWBIW-SSDOTTSWSA-N
XLogP1.77
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid?
The IUPAC name of 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid (CID 155684189) is 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid is O=C(O)c1ccc(Br)c(Cl)c1NC[C@H]1CNCCN1.
What is the InChIKey of 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid?
The InChIKey is OIVPDIRNIIWBIW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-6-7-5-15-3-4-16-7/h1-2,7,15-17H,3-6H2,(H,18,19)/t7-/m1/s1.
What are the key properties of 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid?
4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid has a molecular weight of 348.63 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-[[(2R)-piperazin-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 155684189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).