(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine

C19H26N2O4 — CID 6445883

IUPAC(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCCC2
InChIInChI=1S/C15H22N2.C4H4O4/c1-2-4-13-6-7-15(12-14(13)5-3-1)17-10-8-16-9-11-17;5-3(6)1-2-4(7)8/h6-7,12,16H,1-5,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXLKRHAGVQLDHJJ-WLHGVMLRSA-N
MW346.43 g/mol
LogP2.08
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine

(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (PubChem CID 6445883) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
PubChem CID6445883
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCCC2
InChIInChI=1S/C15H22N2.C4H4O4/c1-2-4-13-6-7-15(12-14(13)5-3-1)17-10-8-16-9-11-17;5-3(6)1-2-4(7)8/h6-7,12,16H,1-5,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXLKRHAGVQLDHJJ-WLHGVMLRSA-N
XLogP2.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (CID 6445883) is (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is O=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCCC2.
What is the InChIKey of (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The InChIKey is XLKRHAGVQLDHJJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H22N2.C4H4O4/c1-2-4-13-6-7-15(12-14(13)5-3-1)17-10-8-16-9-11-17;5-3(6)1-2-4(7)8/h6-7,12,16H,1-5,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
(E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine has a molecular weight of 346.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is sourced from PubChem (CID 6445883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).