2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide

C9H13NO7 — CID 173342077

IUPAC2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)C=C(CC(O)O)C(=O)O
InChIInChI=1S/C6H8O6.C3H5NO/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3(4)5/h1,5,9-10H,2H2,(H,7,8)(H,11,12);2H,1H2,(H2,4,5)
InChIKeyLBXHRTZUVSAAOH-UHFFFAOYSA-N
MW247.20 g/mol
LogP-1.56
Rot. Bonds5

About 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide

2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide (PubChem CID 173342077) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide.

Molecular Properties

Compound Name2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide
PubChem CID173342077
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)C=C(CC(O)O)C(=O)O
InChIInChI=1S/C6H8O6.C3H5NO/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3(4)5/h1,5,9-10H,2H2,(H,7,8)(H,11,12);2H,1H2,(H2,4,5)
InChIKeyLBXHRTZUVSAAOH-UHFFFAOYSA-N
XLogP-1.56
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;bis(prop-2-enamide)
CID 174486648
disodium;but-2-enedioic acid;hydride;prop-2-enamide;prop-2-enoic acid
CID 173333489
ethene-1,1-diol;prop-2-enamide
CID 174658864
(E)-2-[2-(dimethylamino)propyl]but-2-enedioic acid
CID 174792355
3-methylbutanoic acid;prop-2-enamide
CID 146306740
prop-2-enamide;ruthenium
CID 90254548
CID 118976628
CID 118976628
prop-2-enamide iodide
CID 19796963
2-aminoacetic acid;prop-2-enamide
CID 87241070
propane-1,2-diol;prop-2-enamide
CID 135223311
benzene;prop-2-enamide;hydrobromide
CID 174943070
ethane-1,2-diamine;bis(prop-2-enamide)
CID 23336954

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide?
The IUPAC name of 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide (CID 173342077) is 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide.
What is the SMILES notation for 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide?
The canonical SMILES for 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide is C=CC(N)=O.O=C(O)C=C(CC(O)O)C(=O)O.
What is the InChIKey of 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide?
The InChIKey is LBXHRTZUVSAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6.C3H5NO/c7-4(8)1-3(6(11)12)2-5(9)10;1-2-3(4)5/h1,5,9-10H,2H2,(H,7,8)(H,11,12);2H,1H2,(H2,4,5).
What are the key properties of 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide?
2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide has a molecular weight of 247.20 g/mol, XLogP of -1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethyl)but-2-enedioic acid;prop-2-enamide is sourced from PubChem (CID 173342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).