(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate

C13H21N3O8 — CID 86744892

IUPAC(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate
SMILESCN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-8(3-6-11)9(13)10-4-7-16-12(14)15;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3,(H,10,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAGWLJFKATDYRSC-WLHGVMLRSA-N
MW347.32 g/mol
LogP-0.64
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate

(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate (PubChem CID 86744892) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate
PubChem CID86744892
Molecular FormulaC13H21N3O8
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Name(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate
SMILESCN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-8(3-6-11)9(13)10-4-7-16-12(14)15;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3,(H,10,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAGWLJFKATDYRSC-WLHGVMLRSA-N
XLogP-0.64
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate?
The IUPAC name of (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate (CID 86744892) is (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate?
The canonical SMILES for (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate is CN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate?
The InChIKey is AGWLJFKATDYRSC-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-8(3-6-11)9(13)10-4-7-16-12(14)15;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3,(H,10,13);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate?
(E)-but-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate has a molecular weight of 347.32 g/mol, XLogP of -0.64, 7 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;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate is sourced from PubChem (CID 86744892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).