2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium

C12H20N3O6+ — CID 70618013

IUPAC2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.Nc1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C8H8N2O3.C4H12NO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13;1-5(2-6,3-7)4-8/h1-4H,9H2,(H,10,11)(H,12,13);6-8H,2-4H2,1H3/q;+1
InChIKeyRWLIMZRLUFKNLV-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.43
Rot. Bonds4

About 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium

2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium (PubChem CID 70618013) has the molecular formula C12H20N3O6+ and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium.

Molecular Properties

Compound Name2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
PubChem CID70618013
Molecular FormulaC12H20N3O6+
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CO.Nc1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C8H8N2O3.C4H12NO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13;1-5(2-6,3-7)4-8/h1-4H,9H2,(H,10,11)(H,12,13);6-8H,2-4H2,1H3/q;+1
InChIKeyRWLIMZRLUFKNLV-UHFFFAOYSA-N
XLogP-1.43
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
2-(3-aminoanilino)propanoic acid
CID 23338715
N-[(3-aminophenyl)carbamoyl]acetamide
CID 86767324
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide
CID 130413317
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
CID 13456459
N-(3-aminophenyl)-2-(N-methylanilino)acetamide
CID 16779401
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 82224717

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium?
The IUPAC name of 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium (CID 70618013) is 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium.
What is the SMILES notation for 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium?
The canonical SMILES for 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium is C[N+](CO)(CO)CO.Nc1cccc(NC(=O)C(=O)O)c1.
What is the InChIKey of 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium?
The InChIKey is RWLIMZRLUFKNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.C4H12NO3/c9-5-2-1-3-6(4-5)10-7(11)8(12)13;1-5(2-6,3-7)4-8/h1-4H,9H2,(H,10,11)(H,12,13);6-8H,2-4H2,1H3/q;+1.
What are the key properties of 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium?
2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium has a molecular weight of 302.31 g/mol, XLogP of -1.43, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium is sourced from PubChem (CID 70618013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).