but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate

C13H21N3O8 — CID 67829823

IUPACbut-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate
SMILESCN1CCCC(C(=O)NCCO[N+](=O)[O-])C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-3-8(7-11)9(13)10-4-6-16-12(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)
InChIKeyBVLIFSWZNXOVCU-UHFFFAOYSA-N
MW347.32 g/mol
LogP-0.64
Rot. Bonds7

About but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate

but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate (PubChem CID 67829823) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate
PubChem CID67829823
Molecular FormulaC13H21N3O8
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Namebut-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate
SMILESCN1CCCC(C(=O)NCCO[N+](=O)[O-])C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-3-8(7-11)9(13)10-4-6-16-12(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)
InChIKeyBVLIFSWZNXOVCU-UHFFFAOYSA-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 but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate?
The IUPAC name of but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate (CID 67829823) is but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate.
What is the SMILES notation for but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate?
The canonical SMILES for but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate is CN1CCCC(C(=O)NCCO[N+](=O)[O-])C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate?
The InChIKey is BVLIFSWZNXOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4.C4H4O4/c1-11-5-2-3-8(7-11)9(13)10-4-6-16-12(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).
What are the key properties of but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate?
but-2-enedioic acid;2-[(1-methylpiperidine-3-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 but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate is sourced from PubChem (CID 67829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).