2-(2-carboxypropan-2-yliminomethyl)phenolate

C11H12NO3- — CID 132595752

IUPAC2-(2-carboxypropan-2-yliminomethyl)phenolate
SMILESCC(C)(/N=C/c1ccccc1[O-])C(=O)O
InChIInChI=1S/C11H13NO3/c1-11(2,10(14)15)12-7-8-5-3-4-6-9(8)13/h3-7,13H,1-2H3,(H,14,15)/p-1/b12-7+
InChIKeyXJJPTSZKUXLUKQ-KPKJPENVSA-M
MW206.22 g/mol
LogP1.04
Rot. Bonds3

About 2-(2-carboxypropan-2-yliminomethyl)phenolate

2-(2-carboxypropan-2-yliminomethyl)phenolate (PubChem CID 132595752) has the molecular formula C11H12NO3- and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(2-carboxypropan-2-yliminomethyl)phenolate.

Molecular Properties

Compound Name2-(2-carboxypropan-2-yliminomethyl)phenolate
PubChem CID132595752
Molecular FormulaC11H12NO3-
Molecular Weight206.22 g/mol
Exact Mass206.08
IUPAC Name2-(2-carboxypropan-2-yliminomethyl)phenolate
SMILESCC(C)(/N=C/c1ccccc1[O-])C(=O)O
InChIInChI=1S/C11H13NO3/c1-11(2,10(14)15)12-7-8-5-3-4-6-9(8)13/h3-7,13H,1-2H3,(H,14,15)/p-1/b12-7+
InChIKeyXJJPTSZKUXLUKQ-KPKJPENVSA-M
XLogP1.04
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine
CID 139070495
methyl 2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 136898417
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
CID 100950236
CID 100950236
trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
CID 139130496
nickel;2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 58725494
bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);uranium(4+)
CID 139115041
copper;bis(N,N-dimethylformamide);bis(2-[[2,2-dimethyl-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(nickel(2+));dinitrite
CID 139058512
potassium;chloroplatinum(1+);(2S)-3-hydroxy-2-[(2-oxidophenyl)methylideneamino]propanoate
CID 57341342
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
potassium;chloroplatinum(1+);(2S)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate
CID 57341344
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
CID 139160511

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxypropan-2-yliminomethyl)phenolate?
The IUPAC name of 2-(2-carboxypropan-2-yliminomethyl)phenolate (CID 132595752) is 2-(2-carboxypropan-2-yliminomethyl)phenolate.
What is the SMILES notation for 2-(2-carboxypropan-2-yliminomethyl)phenolate?
The canonical SMILES for 2-(2-carboxypropan-2-yliminomethyl)phenolate is CC(C)(/N=C/c1ccccc1[O-])C(=O)O.
What is the InChIKey of 2-(2-carboxypropan-2-yliminomethyl)phenolate?
The InChIKey is XJJPTSZKUXLUKQ-KPKJPENVSA-M. The full InChI is InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-7-8-5-3-4-6-9(8)13/h3-7,13H,1-2H3,(H,14,15)/p-1/b12-7+.
What are the key properties of 2-(2-carboxypropan-2-yliminomethyl)phenolate?
2-(2-carboxypropan-2-yliminomethyl)phenolate has a molecular weight of 206.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxypropan-2-yliminomethyl)phenolate is sourced from PubChem (CID 132595752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).