4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid

C10H11NO4 — CID 77076179

IUPAC4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1C(=O)C2CC2C1=O)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5(10(14)15)2-3-11-8(12)6-4-7(6)9(11)13/h2,6-7H,3-4H2,1H3,(H,14,15)
InChIKeyXIPQGHIWOZHRPQ-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.02
Rot. Bonds3

About 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid (PubChem CID 77076179) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid
PubChem CID77076179
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1C(=O)C2CC2C1=O)C(=O)O
InChIInChI=1S/C10H11NO4/c1-5(10(14)15)2-3-11-8(12)6-4-7(6)9(11)13/h2,6-7H,3-4H2,1H3,(H,14,15)
InChIKeyXIPQGHIWOZHRPQ-UHFFFAOYSA-N
XLogP0.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid (CID 77076179) is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid is CC(=CCN1C(=O)C2CC2C1=O)C(=O)O.
What is the InChIKey of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid?
The InChIKey is XIPQGHIWOZHRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5(10(14)15)2-3-11-8(12)6-4-7(6)9(11)13/h2,6-7H,3-4H2,1H3,(H,14,15).
What are the key properties of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid?
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).