(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide

C5H8N2O6 — CID 159624533

IUPAC(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide
SMILESO=C(O)/C(O)=C(/O)C(=O)O.[H]/N=C/N
InChIInChI=1S/C4H4O6.CH4N2/c5-1(3(7)8)2(6)4(9)10;2-1-3/h5-6H,(H,7,8)(H,9,10);1H,(H3,2,3)/b2-1-;
InChIKeyMOHWXQKECIQWMW-ODZAUARKSA-N
MW192.13 g/mol
LogP-0.96
Rot. Bonds2

About (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide

(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide (PubChem CID 159624533) has the molecular formula C5H8N2O6 and a molecular weight of 192.13 g/mol. Its IUPAC name is (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide.

Molecular Properties

Compound Name(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide
PubChem CID159624533
Molecular FormulaC5H8N2O6
Molecular Weight192.13 g/mol
Exact Mass192.04
IUPAC Name(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide
SMILESO=C(O)/C(O)=C(/O)C(=O)O.[H]/N=C/N
InChIInChI=1S/C4H4O6.CH4N2/c5-1(3(7)8)2(6)4(9)10;2-1-3/h5-6H,(H,7,8)(H,9,10);1H,(H3,2,3)/b2-1-;
InChIKeyMOHWXQKECIQWMW-ODZAUARKSA-N
XLogP-0.96
TPSA164.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500192.13
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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azane;methanimidamide;hydroiodide
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CID 57347970
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CID 175427040
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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide?
The IUPAC name of (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide (CID 159624533) is (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide.
What is the SMILES notation for (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide?
The canonical SMILES for (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide is O=C(O)/C(O)=C(/O)C(=O)O.[H]/N=C/N.
What is the InChIKey of (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide?
The InChIKey is MOHWXQKECIQWMW-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O6.CH4N2/c5-1(3(7)8)2(6)4(9)10;2-1-3/h5-6H,(H,7,8)(H,9,10);1H,(H3,2,3)/b2-1-;.
What are the key properties of (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide?
(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide has a molecular weight of 192.13 g/mol, XLogP of -0.96, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide is sourced from PubChem (CID 159624533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).