butanediamide;(E)-but-2-enedioic acid

C8H12N2O6 — CID 172800197

IUPACbutanediamide;(E)-but-2-enedioic acid
SMILESNC(=O)CCC(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H8N2O2.C4H4O4/c5-3(7)1-2-4(6)8;5-3(6)1-2-4(7)8/h1-2H2,(H2,5,7)(H2,6,8);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTHVWUCTALHKNQ-WLHGVMLRSA-N
MW232.19 g/mol
LogP-1.55
Rot. Bonds5

About butanediamide;(E)-but-2-enedioic acid

butanediamide;(E)-but-2-enedioic acid (PubChem CID 172800197) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is butanediamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebutanediamide;(E)-but-2-enedioic acid
PubChem CID172800197
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Namebutanediamide;(E)-but-2-enedioic acid
SMILESNC(=O)CCC(N)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H8N2O2.C4H4O4/c5-3(7)1-2-4(6)8;5-3(6)1-2-4(7)8/h1-2H2,(H2,5,7)(H2,6,8);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTHVWUCTALHKNQ-WLHGVMLRSA-N
XLogP-1.55
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 butanediamide;(E)-but-2-enedioic acid?
The IUPAC name of butanediamide;(E)-but-2-enedioic acid (CID 172800197) is butanediamide;(E)-but-2-enedioic acid.
What is the SMILES notation for butanediamide;(E)-but-2-enedioic acid?
The canonical SMILES for butanediamide;(E)-but-2-enedioic acid is NC(=O)CCC(N)=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of butanediamide;(E)-but-2-enedioic acid?
The InChIKey is QTHVWUCTALHKNQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C4H8N2O2.C4H4O4/c5-3(7)1-2-4(6)8;5-3(6)1-2-4(7)8/h1-2H2,(H2,5,7)(H2,6,8);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of butanediamide;(E)-but-2-enedioic acid?
butanediamide;(E)-but-2-enedioic acid has a molecular weight of 232.19 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanediamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 172800197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).