3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid

C9H11NO4 — CID 88686927

IUPAC3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid
SMILESC=CCN(CC=C)C(=O)C(=O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-3-5-10(6-4-2)8(12)7(11)9(13)14/h3-4H,1-2,5-6H2,(H,13,14)
InChIKeyBHPFZCKMDMYELF-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.16
Rot. Bonds6

About 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid

3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid (PubChem CID 88686927) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid
PubChem CID88686927
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid
SMILESC=CCN(CC=C)C(=O)C(=O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-3-5-10(6-4-2)8(12)7(11)9(13)14/h3-4H,1-2,5-6H2,(H,13,14)
InChIKeyBHPFZCKMDMYELF-UHFFFAOYSA-N
XLogP-0.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid (CID 88686927) is 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid is C=CCN(CC=C)C(=O)C(=O)C(=O)O.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid?
The InChIKey is BHPFZCKMDMYELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-5-10(6-4-2)8(12)7(11)9(13)14/h3-4H,1-2,5-6H2,(H,13,14).
What are the key properties of 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid?
3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]-2,3-dioxopropanoic acid is sourced from PubChem (CID 88686927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).