2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid

C10H9N3O4 — CID 79273384

IUPAC2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C10H9N3O4/c1-2-5-12(7-10(14)15)8-3-4-9(11-6-8)13(16)17/h1,3-4,6H,5,7H2,(H,14,15)
InChIKeyLXOJDXJYRAFBFC-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.51
Rot. Bonds5

About 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid

2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273384) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
PubChem CID79273384
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C10H9N3O4/c1-2-5-12(7-10(14)15)8-3-4-9(11-6-8)13(16)17/h1,3-4,6H,5,7H2,(H,14,15)
InChIKeyLXOJDXJYRAFBFC-UHFFFAOYSA-N
XLogP0.51
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.51
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-[(6-nitro-3-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-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
CID 79273559
N,N-dibutyl-6-nitropyridin-3-amine
CID 164526082
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520
2-methyl-2-[methyl-(6-nitro-3-pyridinyl)amino]propanoic acid
CID 62819256
2-[ethyl-(6-nitro-3-pyridinyl)amino]-2-methylpropanoic acid
CID 62818388

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid (CID 79273384) is 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid?
The InChIKey is LXOJDXJYRAFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-2-5-12(7-10(14)15)8-3-4-9(11-6-8)13(16)17/h1,3-4,6H,5,7H2,(H,14,15).
What are the key properties of 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid?
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid has a molecular weight of 235.20 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).