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

C5H6N2O4 — CID 87555130

IUPAC(E)-but-2-enedioic acid;cyanamide
SMILESN#CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.CH2N2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);2H2/b2-1+;
InChIKeyJTHNQIXDIRAZEV-TYYBGVCCSA-N
MW158.11 g/mol
LogP-0.86
Rot. Bonds2

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

(E)-but-2-enedioic acid;cyanamide (PubChem CID 87555130) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;cyanamide
PubChem CID87555130
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name(E)-but-2-enedioic acid;cyanamide
SMILESN#CN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.CH2N2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);2H2/b2-1+;
InChIKeyJTHNQIXDIRAZEV-TYYBGVCCSA-N
XLogP-0.86
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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;cyanamide?
The IUPAC name of (E)-but-2-enedioic acid;cyanamide (CID 87555130) is (E)-but-2-enedioic acid;cyanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;cyanamide?
The canonical SMILES for (E)-but-2-enedioic acid;cyanamide is N#CN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;cyanamide?
The InChIKey is JTHNQIXDIRAZEV-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.CH2N2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);2H2/b2-1+;.
What are the key properties of (E)-but-2-enedioic acid;cyanamide?
(E)-but-2-enedioic acid;cyanamide has a molecular weight of 158.11 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;cyanamide is sourced from PubChem (CID 87555130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).