(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate

C15H23N3O8 — CID 160980305

IUPAC(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate
SMILESO=C(C1CCNCC1)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H19N3O4.C4H4O4/c15-11(9-1-5-12-6-2-9)13-7-3-10(4-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9-10,12H,1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySZKQRNHJBPWJEJ-WLHGVMLRSA-N
MW373.36 g/mol
LogP-0.10
Rot. Bonds5

About (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate

(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate (PubChem CID 160980305) has the molecular formula C15H23N3O8 and a molecular weight of 373.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate
PubChem CID160980305
Molecular FormulaC15H23N3O8
Molecular Weight373.36 g/mol
Exact Mass373.15
IUPAC Name(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate
SMILESO=C(C1CCNCC1)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H19N3O4.C4H4O4/c15-11(9-1-5-12-6-2-9)13-7-3-10(4-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9-10,12H,1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySZKQRNHJBPWJEJ-WLHGVMLRSA-N
XLogP-0.10
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.10
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 (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate?
The IUPAC name of (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate (CID 160980305) is (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate.
What is the SMILES notation for (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate?
The canonical SMILES for (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate is O=C(C1CCNCC1)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate?
The InChIKey is SZKQRNHJBPWJEJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H19N3O4.C4H4O4/c15-11(9-1-5-12-6-2-9)13-7-3-10(4-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9-10,12H,1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate?
(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate has a molecular weight of 373.36 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate is sourced from PubChem (CID 160980305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).