2-(2-cyanophenyl)imino-3-methylbutanedioic acid

C12H10N2O4 — CID 90900411

IUPAC2-(2-cyanophenyl)imino-3-methylbutanedioic acid
SMILESCC(C(=O)O)/C(=N/c1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H10N2O4/c1-7(11(15)16)10(12(17)18)14-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,16)(H,17,18)/b14-10-
InChIKeyNBUPBRAEWZCDMF-UVTDQMKNSA-N
MW246.22 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-cyanophenyl)imino-3-methylbutanedioic acid

2-(2-cyanophenyl)imino-3-methylbutanedioic acid (PubChem CID 90900411) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(2-cyanophenyl)imino-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(2-cyanophenyl)imino-3-methylbutanedioic acid
PubChem CID90900411
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(2-cyanophenyl)imino-3-methylbutanedioic acid
SMILESCC(C(=O)O)/C(=N/c1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H10N2O4/c1-7(11(15)16)10(12(17)18)14-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,16)(H,17,18)/b14-10-
InChIKeyNBUPBRAEWZCDMF-UVTDQMKNSA-N
XLogP1.44
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)imino-3-methylbutanedioic acid?
The IUPAC name of 2-(2-cyanophenyl)imino-3-methylbutanedioic acid (CID 90900411) is 2-(2-cyanophenyl)imino-3-methylbutanedioic acid.
What is the SMILES notation for 2-(2-cyanophenyl)imino-3-methylbutanedioic acid?
The canonical SMILES for 2-(2-cyanophenyl)imino-3-methylbutanedioic acid is CC(C(=O)O)/C(=N/c1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanophenyl)imino-3-methylbutanedioic acid?
The InChIKey is NBUPBRAEWZCDMF-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7(11(15)16)10(12(17)18)14-9-5-3-2-4-8(9)6-13/h2-5,7H,1H3,(H,15,16)(H,17,18)/b14-10-.
What are the key properties of 2-(2-cyanophenyl)imino-3-methylbutanedioic acid?
2-(2-cyanophenyl)imino-3-methylbutanedioic acid has a molecular weight of 246.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)imino-3-methylbutanedioic acid is sourced from PubChem (CID 90900411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).