(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline

C17H18N4O6 — CID 11957672

IUPAC(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C\C(=O)O.O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H14N4O2.C4H4O4/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16;5-3(6)1-2-4(7)8/h1-4,9,14H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLXOHMGALVZOYRF-BTJKTKAUSA-N
MW374.35 g/mol
LogP1.26
Rot. Bonds4

About (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline

(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline (PubChem CID 11957672) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline
PubChem CID11957672
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C\C(=O)O.O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H14N4O2.C4H4O4/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16;5-3(6)1-2-4(7)8/h1-4,9,14H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLXOHMGALVZOYRF-BTJKTKAUSA-N
XLogP1.26
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline?
The IUPAC name of (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline (CID 11957672) is (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline is O=C(O)/C=C\C(=O)O.O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline?
The InChIKey is LXOHMGALVZOYRF-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H14N4O2.C4H4O4/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16;5-3(6)1-2-4(7)8/h1-4,9,14H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline?
(Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline has a molecular weight of 374.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-nitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 11957672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).