but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride

C11H20ClNO4 — CID 67813182

IUPACbut-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
SMILESCC1CCCCN1C.Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H
InChIKeyLNGPNSKXOSUUNU-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.62
Rot. Bonds2

About but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride

but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride (PubChem CID 67813182) has the molecular formula C11H20ClNO4 and a molecular weight of 265.74 g/mol. Its IUPAC name is but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride.

Molecular Properties

Compound Namebut-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
PubChem CID67813182
Molecular FormulaC11H20ClNO4
Molecular Weight265.74 g/mol
Exact Mass265.11
IUPAC Namebut-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
SMILESCC1CCCCN1C.Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H
InChIKeyLNGPNSKXOSUUNU-UHFFFAOYSA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The IUPAC name of but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride (CID 67813182) is but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride.
What is the SMILES notation for but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The canonical SMILES for but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride is CC1CCCCN1C.Cl.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The InChIKey is LNGPNSKXOSUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H.
What are the key properties of but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride is sourced from PubChem (CID 67813182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).