(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine

C13H16ClN3O4 — CID 160798960

IUPAC(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
SMILESClc1cncc(N2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12ClN3.C4H4O4/c10-8-5-9(7-12-6-8)13-3-1-11-2-4-13;5-3(6)1-2-4(7)8/h5-7,11H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySCUPXPKBPCKNQM-WLHGVMLRSA-N
MW313.74 g/mol
LogP0.86
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine

(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine (PubChem CID 160798960) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
PubChem CID160798960
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
SMILESClc1cncc(N2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H12ClN3.C4H4O4/c10-8-5-9(7-12-6-8)13-3-1-11-2-4-13;5-3(6)1-2-4(7)8/h5-7,11H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySCUPXPKBPCKNQM-WLHGVMLRSA-N
XLogP0.86
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine (CID 160798960) is (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine is Clc1cncc(N2CCNCC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine?
The InChIKey is SCUPXPKBPCKNQM-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H12ClN3.C4H4O4/c10-8-5-9(7-12-6-8)13-3-1-11-2-4-13;5-3(6)1-2-4(7)8/h5-7,11H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine?
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine has a molecular weight of 313.74 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine is sourced from PubChem (CID 160798960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).