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

C6H11NO4 — CID 19036486

IUPAC(E)-but-2-enedioic acid;ethanamine
SMILESCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.C2H7N/c5-3(6)1-2-4(7)8;1-2-3/h1-2H,(H,5,6)(H,7,8);2-3H2,1H3/b2-1+;
InChIKeyZRPAIVPIYDTPDO-TYYBGVCCSA-N
MW161.16 g/mol
LogP-0.32
Rot. Bonds2

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

(E)-but-2-enedioic acid;ethanamine (PubChem CID 19036486) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethanamine
PubChem CID19036486
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(E)-but-2-enedioic acid;ethanamine
SMILESCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.C2H7N/c5-3(6)1-2-4(7)8;1-2-3/h1-2H,(H,5,6)(H,7,8);2-3H2,1H3/b2-1+;
InChIKeyZRPAIVPIYDTPDO-TYYBGVCCSA-N
XLogP-0.32
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
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 (E)-but-2-enedioic acid;ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;ethanamine (CID 19036486) is (E)-but-2-enedioic acid;ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;ethanamine is CCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethanamine?
The InChIKey is ZRPAIVPIYDTPDO-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.C2H7N/c5-3(6)1-2-4(7)8;1-2-3/h1-2H,(H,5,6)(H,7,8);2-3H2,1H3/b2-1+;.
What are the key properties of (E)-but-2-enedioic acid;ethanamine?
(E)-but-2-enedioic acid;ethanamine has a molecular weight of 161.16 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethanamine is sourced from PubChem (CID 19036486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).