2-(piperazin-4-ium-1-carbonyl)benzoate

C12H14N2O3 — CID 7015004

IUPAC2-(piperazin-4-ium-1-carbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
InChIKeyFZYJHCSEASCMOO-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.93
Rot. Bonds2

About 2-(piperazin-4-ium-1-carbonyl)benzoate

2-(piperazin-4-ium-1-carbonyl)benzoate (PubChem CID 7015004) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(piperazin-4-ium-1-carbonyl)benzoate.

Molecular Properties

Compound Name2-(piperazin-4-ium-1-carbonyl)benzoate
PubChem CID7015004
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(piperazin-4-ium-1-carbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
InChIKeyFZYJHCSEASCMOO-UHFFFAOYSA-N
XLogP-1.93
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-ylpiperazin-4-ium-1-carbonyl)benzoate
CID 2050718
2-(4-naphthalen-2-ylpiperazine-1-carbonyl)benzoate
CID 2051736
2-(4-prop-2-enylpiperazin-4-ium-1-carbonyl)benzoate
CID 2050817
nickel(2+);phthalate
CID 15798393
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
lead(2+) dihydride;phthalate
CID 155293254
disodium;hydron;phthalate
CID 23089010
bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
CID 139074442
lithium 2-carboxybenzoate
CID 67386197
2-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]benzoate
CID 6983797
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619

Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-4-ium-1-carbonyl)benzoate?
The IUPAC name of 2-(piperazin-4-ium-1-carbonyl)benzoate (CID 7015004) is 2-(piperazin-4-ium-1-carbonyl)benzoate.
What is the SMILES notation for 2-(piperazin-4-ium-1-carbonyl)benzoate?
The canonical SMILES for 2-(piperazin-4-ium-1-carbonyl)benzoate is O=C([O-])c1ccccc1C(=O)N1CC[NH2+]CC1.
What is the InChIKey of 2-(piperazin-4-ium-1-carbonyl)benzoate?
The InChIKey is FZYJHCSEASCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17).
What are the key properties of 2-(piperazin-4-ium-1-carbonyl)benzoate?
2-(piperazin-4-ium-1-carbonyl)benzoate has a molecular weight of 234.25 g/mol, XLogP of -1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-4-ium-1-carbonyl)benzoate is sourced from PubChem (CID 7015004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).