but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate

C14H23N3O8 — CID 67829424

IUPACbut-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate
SMILESCN1CCC(C(=O)NCCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H19N3O4.C4H4O4/c1-12-6-3-9(4-7-12)10(14)11-5-2-8-17-13(15)16;5-3(6)1-2-4(7)8/h9H,2-8H2,1H3,(H,11,14);1-2H,(H,5,6)(H,7,8)
InChIKeyYSRSOJFMPLPUGE-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.25
Rot. Bonds8

About but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate

but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate (PubChem CID 67829424) has the molecular formula C14H23N3O8 and a molecular weight of 361.35 g/mol. Its IUPAC name is but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate
PubChem CID67829424
Molecular FormulaC14H23N3O8
Molecular Weight361.35 g/mol
Exact Mass361.15
IUPAC Namebut-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate
SMILESCN1CCC(C(=O)NCCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H19N3O4.C4H4O4/c1-12-6-3-9(4-7-12)10(14)11-5-2-8-17-13(15)16;5-3(6)1-2-4(7)8/h9H,2-8H2,1H3,(H,11,14);1-2H,(H,5,6)(H,7,8)
InChIKeyYSRSOJFMPLPUGE-UHFFFAOYSA-N
XLogP-0.25
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.25
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;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate?
The IUPAC name of but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate (CID 67829424) is but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate.
What is the SMILES notation for but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate?
The canonical SMILES for but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate is CN1CCC(C(=O)NCCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate?
The InChIKey is YSRSOJFMPLPUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4.C4H4O4/c1-12-6-3-9(4-7-12)10(14)11-5-2-8-17-13(15)16;5-3(6)1-2-4(7)8/h9H,2-8H2,1H3,(H,11,14);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate?
but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate has a molecular weight of 361.35 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate is sourced from PubChem (CID 67829424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).