cyclobutene-1,2-dicarboxylic acid;prop-2-enamide

C9H11NO5 — CID 88706863

IUPACcyclobutene-1,2-dicarboxylic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)C1=C(C(=O)O)CC1
InChIInChI=1S/C6H6O4.C3H5NO/c7-5(8)3-1-2-4(3)6(9)10;1-2-3(4)5/h1-2H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5)
InChIKeyDVXOCXDZHUPKAC-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.10
Rot. Bonds3

About cyclobutene-1,2-dicarboxylic acid;prop-2-enamide

cyclobutene-1,2-dicarboxylic acid;prop-2-enamide (PubChem CID 88706863) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is cyclobutene-1,2-dicarboxylic acid;prop-2-enamide.

Molecular Properties

Compound Namecyclobutene-1,2-dicarboxylic acid;prop-2-enamide
PubChem CID88706863
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Namecyclobutene-1,2-dicarboxylic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)C1=C(C(=O)O)CC1
InChIInChI=1S/C6H6O4.C3H5NO/c7-5(8)3-1-2-4(3)6(9)10;1-2-3(4)5/h1-2H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5)
InChIKeyDVXOCXDZHUPKAC-UHFFFAOYSA-N
XLogP-0.10
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.10
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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Related Compounds

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CID 54208574
ethene-1,1-diol;prop-2-enamide
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phthalic acid;prop-2-enamide
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CID 118976628
CID 118976628
prop-2-enamide iodide
CID 19796963
prop-2-enamide;ruthenium
CID 90254548
benzene;prop-2-enamide;hydrobromide
CID 174943070
CID 175387410
CID 175387410
molecular hydrogen;prop-2-enamide
CID 156651584
magnesium;prop-2-enamide;dihydroxide
CID 175298952
potassium;prop-2-enamide;chloride
CID 161245795
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CID 174910563

Frequently Asked Questions

What is the IUPAC name of cyclobutene-1,2-dicarboxylic acid;prop-2-enamide?
The IUPAC name of cyclobutene-1,2-dicarboxylic acid;prop-2-enamide (CID 88706863) is cyclobutene-1,2-dicarboxylic acid;prop-2-enamide.
What is the SMILES notation for cyclobutene-1,2-dicarboxylic acid;prop-2-enamide?
The canonical SMILES for cyclobutene-1,2-dicarboxylic acid;prop-2-enamide is C=CC(N)=O.O=C(O)C1=C(C(=O)O)CC1.
What is the InChIKey of cyclobutene-1,2-dicarboxylic acid;prop-2-enamide?
The InChIKey is DVXOCXDZHUPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4.C3H5NO/c7-5(8)3-1-2-4(3)6(9)10;1-2-3(4)5/h1-2H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5).
What are the key properties of cyclobutene-1,2-dicarboxylic acid;prop-2-enamide?
cyclobutene-1,2-dicarboxylic acid;prop-2-enamide has a molecular weight of 213.19 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutene-1,2-dicarboxylic acid;prop-2-enamide is sourced from PubChem (CID 88706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).