dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate

C10H9K2NO4 — CID 141476637

IUPACdipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate
SMILESNc1cc(CC(=O)[O-])ccc1CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C10H11NO4.2K/c11-8-3-6(4-9(12)13)1-2-7(8)5-10(14)15;;/h1-3H,4-5,11H2,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyPSOHWLOZQSZDQQ-UHFFFAOYSA-L
MW285.38 g/mol
LogP-8.14
Rot. Bonds4

About dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate

dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate (PubChem CID 141476637) has the molecular formula C10H9K2NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate.

Molecular Properties

Compound Namedipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate
PubChem CID141476637
Molecular FormulaC10H9K2NO4
Molecular Weight285.38 g/mol
Exact Mass284.98
IUPAC Namedipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate
SMILESNc1cc(CC(=O)[O-])ccc1CC(=O)[O-].[K+].[K+]
InChIInChI=1S/C10H11NO4.2K/c11-8-3-6(4-9(12)13)1-2-7(8)5-10(14)15;;/h1-3H,4-5,11H2,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyPSOHWLOZQSZDQQ-UHFFFAOYSA-L
XLogP-8.14
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 5-8.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
sodium 2-naphthalen-2-ylacetate
CID 23688045
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
2-(3-amino-4-ethenylphenyl)acetic acid
CID 54099246
sodium 2-[4-(hydroxymethyl)phenyl]acetate
CID 139632629
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
2-(4-chlorophenyl)acetate
CID 5460378
potassium 2-(4-nitrophenyl)acetate
CID 15261201
2-(3-bromophenyl)acetate
CID 3608673
2-(9-oxofluoren-3-yl)acetate
CID 156673919
2-[6-(carboxylatomethyl)-9-ethylcarbazol-3-yl]acetate
CID 7092357

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate?
The IUPAC name of dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate (CID 141476637) is dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate.
What is the SMILES notation for dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate?
The canonical SMILES for dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate is Nc1cc(CC(=O)[O-])ccc1CC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate?
The InChIKey is PSOHWLOZQSZDQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11NO4.2K/c11-8-3-6(4-9(12)13)1-2-7(8)5-10(14)15;;/h1-3H,4-5,11H2,(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate?
dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate has a molecular weight of 285.38 g/mol, XLogP of -8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[3-amino-4-(carboxylatomethyl)phenyl]acetate is sourced from PubChem (CID 141476637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).