2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid

C11H11N3O4 — CID 79275185

IUPAC2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H11N3O4/c1-3-4-13(7-10(15)16)11-8(2)5-9(6-12-11)14(17)18/h1,5-6H,4,7H2,2H3,(H,15,16)
InChIKeyFSXUJZBSJJTAIJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.82
Rot. Bonds5

About 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid

2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid (PubChem CID 79275185) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
PubChem CID79275185
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H11N3O4/c1-3-4-13(7-10(15)16)11-8(2)5-9(6-12-11)14(17)18/h1,5-6H,4,7H2,2H3,(H,15,16)
InChIKeyFSXUJZBSJJTAIJ-UHFFFAOYSA-N
XLogP0.82
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
2-[(3,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274003
methyl 2-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 62477602
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-propylamino]acetic acid
CID 62097695
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
CID 79273559
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064308
2-[(5,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 114474558

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid (CID 79275185) is 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1ncc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The InChIKey is FSXUJZBSJJTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-3-4-13(7-10(15)16)11-8(2)5-9(6-12-11)14(17)18/h1,5-6H,4,7H2,2H3,(H,15,16).
What are the key properties of 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid has a molecular weight of 249.23 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79275185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).