(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine

C12H15ClN4O4 — CID 158963891

IUPAC(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
SMILESClc1ccc(N2CCNCC2)nn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H11ClN4.C4H4O4/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13;5-3(6)1-2-4(7)8/h1-2,10H,3-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMYNBUGFZQMMNR-WLHGVMLRSA-N
MW314.73 g/mol
LogP0.25
Rot. Bonds3

About (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine

(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine (PubChem CID 158963891) has the molecular formula C12H15ClN4O4 and a molecular weight of 314.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
PubChem CID158963891
Molecular FormulaC12H15ClN4O4
Molecular Weight314.73 g/mol
Exact Mass314.08
IUPAC Name(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
SMILESClc1ccc(N2CCNCC2)nn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H11ClN4.C4H4O4/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13;5-3(6)1-2-4(7)8/h1-2,10H,3-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMYNBUGFZQMMNR-WLHGVMLRSA-N
XLogP0.25
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;3-chloro-6-piperazin-1-ylpyridazine?
The IUPAC name of (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine (CID 158963891) is (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine?
The canonical SMILES for (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine is Clc1ccc(N2CCNCC2)nn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine?
The InChIKey is JMYNBUGFZQMMNR-WLHGVMLRSA-N. The full InChI is InChI=1S/C8H11ClN4.C4H4O4/c9-7-1-2-8(12-11-7)13-5-3-10-4-6-13;5-3(6)1-2-4(7)8/h1-2,10H,3-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine?
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine has a molecular weight of 314.73 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine is sourced from PubChem (CID 158963891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).