2-[amino(phenyl)methylidene]propanedioic acid

C10H9NO4 — CID 66685130

IUPAC2-[amino(phenyl)methylidene]propanedioic acid
SMILESNC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C10H9NO4/c11-8(6-4-2-1-3-5-6)7(9(12)13)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15)
InChIKeyVFLXGVAZAANTOG-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.53
Rot. Bonds3

About 2-[amino(phenyl)methylidene]propanedioic acid

2-[amino(phenyl)methylidene]propanedioic acid (PubChem CID 66685130) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[amino(phenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[amino(phenyl)methylidene]propanedioic acid
PubChem CID66685130
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-[amino(phenyl)methylidene]propanedioic acid
SMILESNC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C10H9NO4/c11-8(6-4-2-1-3-5-6)7(9(12)13)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15)
InChIKeyVFLXGVAZAANTOG-UHFFFAOYSA-N
XLogP0.53
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(phenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[amino(phenyl)methylidene]propanedioic acid (CID 66685130) is 2-[amino(phenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[amino(phenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[amino(phenyl)methylidene]propanedioic acid is NC(=C(C(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[amino(phenyl)methylidene]propanedioic acid?
The InChIKey is VFLXGVAZAANTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c11-8(6-4-2-1-3-5-6)7(9(12)13)10(14)15/h1-5H,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-[amino(phenyl)methylidene]propanedioic acid?
2-[amino(phenyl)methylidene]propanedioic acid has a molecular weight of 207.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(phenyl)methylidene]propanedioic acid is sourced from PubChem (CID 66685130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).