2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid

C15H15N3O9 — CID 67743187

IUPAC2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)n1c(=O)n(C(C=C)C(=O)O)c(=O)n(C(C=C)C(=O)O)c1=O
InChIInChI=1S/C15H15N3O9/c1-4-7(10(19)20)16-13(25)17(8(5-2)11(21)22)15(27)18(14(16)26)9(6-3)12(23)24/h4-9H,1-3H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyFITYTXSAXARCCF-UHFFFAOYSA-N
MW381.30 g/mol
LogP-1.39
Rot. Bonds9

About 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid

2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid (PubChem CID 67743187) has the molecular formula C15H15N3O9 and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid
PubChem CID67743187
Molecular FormulaC15H15N3O9
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)n1c(=O)n(C(C=C)C(=O)O)c(=O)n(C(C=C)C(=O)O)c1=O
InChIInChI=1S/C15H15N3O9/c1-4-7(10(19)20)16-13(25)17(8(5-2)11(21)22)15(27)18(14(16)26)9(6-3)12(23)24/h4-9H,1-3H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyFITYTXSAXARCCF-UHFFFAOYSA-N
XLogP-1.39
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid?
The IUPAC name of 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid (CID 67743187) is 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid.
What is the SMILES notation for 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid?
The canonical SMILES for 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid is C=CC(C(=O)O)n1c(=O)n(C(C=C)C(=O)O)c(=O)n(C(C=C)C(=O)O)c1=O.
What is the InChIKey of 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid?
The InChIKey is FITYTXSAXARCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O9/c1-4-7(10(19)20)16-13(25)17(8(5-2)11(21)22)15(27)18(14(16)26)9(6-3)12(23)24/h4-9H,1-3H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid?
2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid has a molecular weight of 381.30 g/mol, XLogP of -1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-carboxyprop-2-enyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]but-3-enoic acid is sourced from PubChem (CID 67743187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).