but-2-enedioic acid;ethane-1,2-diamine

C6H12N2O4 — CID 71336853

IUPACbut-2-enedioic acid;ethane-1,2-diamine
SMILESNCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.C2H8N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H,(H,5,6)(H,7,8);1-4H2
InChIKeyBZZLZISANHDNBA-UHFFFAOYSA-N
MW176.17 g/mol
LogP-1.38
Rot. Bonds3

About but-2-enedioic acid;ethane-1,2-diamine

but-2-enedioic acid;ethane-1,2-diamine (PubChem CID 71336853) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is but-2-enedioic acid;ethane-1,2-diamine.

Molecular Properties

Compound Namebut-2-enedioic acid;ethane-1,2-diamine
PubChem CID71336853
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Namebut-2-enedioic acid;ethane-1,2-diamine
SMILESNCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.C2H8N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H,(H,5,6)(H,7,8);1-4H2
InChIKeyBZZLZISANHDNBA-UHFFFAOYSA-N
XLogP-1.38
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.38
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 but-2-enedioic acid;ethane-1,2-diamine?
The IUPAC name of but-2-enedioic acid;ethane-1,2-diamine (CID 71336853) is but-2-enedioic acid;ethane-1,2-diamine.
What is the SMILES notation for but-2-enedioic acid;ethane-1,2-diamine?
The canonical SMILES for but-2-enedioic acid;ethane-1,2-diamine is NCCN.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;ethane-1,2-diamine?
The InChIKey is BZZLZISANHDNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C2H8N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H,(H,5,6)(H,7,8);1-4H2.
What are the key properties of but-2-enedioic acid;ethane-1,2-diamine?
but-2-enedioic acid;ethane-1,2-diamine has a molecular weight of 176.17 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;ethane-1,2-diamine is sourced from PubChem (CID 71336853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).