2-(4-isocyanatophenyl)butanedioic acid

C11H9NO5 — CID 169355618

IUPAC2-(4-isocyanatophenyl)butanedioic acid
SMILESO=C=Nc1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H9NO5/c13-6-12-8-3-1-7(2-4-8)9(11(16)17)5-10(14)15/h1-4,9H,5H2,(H,14,15)(H,16,17)
InChIKeyUWHLWLANZMEHRP-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.30
Rot. Bonds5

About 2-(4-isocyanatophenyl)butanedioic acid

2-(4-isocyanatophenyl)butanedioic acid (PubChem CID 169355618) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)butanedioic acid.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)butanedioic acid
PubChem CID169355618
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2-(4-isocyanatophenyl)butanedioic acid
SMILESO=C=Nc1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H9NO5/c13-6-12-8-3-1-7(2-4-8)9(11(16)17)5-10(14)15/h1-4,9H,5H2,(H,14,15)(H,16,17)
InChIKeyUWHLWLANZMEHRP-UHFFFAOYSA-N
XLogP1.30
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)butanedioic acid?
The IUPAC name of 2-(4-isocyanatophenyl)butanedioic acid (CID 169355618) is 2-(4-isocyanatophenyl)butanedioic acid.
What is the SMILES notation for 2-(4-isocyanatophenyl)butanedioic acid?
The canonical SMILES for 2-(4-isocyanatophenyl)butanedioic acid is O=C=Nc1ccc(C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-isocyanatophenyl)butanedioic acid?
The InChIKey is UWHLWLANZMEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-6-12-8-3-1-7(2-4-8)9(11(16)17)5-10(14)15/h1-4,9H,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-(4-isocyanatophenyl)butanedioic acid?
2-(4-isocyanatophenyl)butanedioic acid has a molecular weight of 235.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)butanedioic acid is sourced from PubChem (CID 169355618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).