2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid

C10H11NO8 — CID 57056470

IUPAC2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)ONCC(=CC(=O)O)C(=O)O
InChIInChI=1S/C10H11NO8/c1-5(2-7(12)13)10(18)19-11-4-6(9(16)17)3-8(14)15/h2-3,11H,4H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyXIPFVMAWRWEAHG-UHFFFAOYSA-N
MW273.20 g/mol
LogP-0.84
Rot. Bonds7

About 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid

2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid (PubChem CID 57056470) has the molecular formula C10H11NO8 and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid
PubChem CID57056470
Molecular FormulaC10H11NO8
Molecular Weight273.20 g/mol
Exact Mass273.05
IUPAC Name2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)ONCC(=CC(=O)O)C(=O)O
InChIInChI=1S/C10H11NO8/c1-5(2-7(12)13)10(18)19-11-4-6(9(16)17)3-8(14)15/h2-3,11H,4H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyXIPFVMAWRWEAHG-UHFFFAOYSA-N
XLogP-0.84
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid?
The IUPAC name of 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid (CID 57056470) is 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid.
What is the SMILES notation for 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid?
The canonical SMILES for 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid is CC(=CC(=O)O)C(=O)ONCC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid?
The InChIKey is XIPFVMAWRWEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO8/c1-5(2-7(12)13)10(18)19-11-4-6(9(16)17)3-8(14)15/h2-3,11H,4H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid?
2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid has a molecular weight of 273.20 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-carboxy-2-methylprop-2-enoyl)oxyamino]methyl]but-2-enedioic acid is sourced from PubChem (CID 57056470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).