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

C11H11N3O4 — CID 82310520

IUPAC3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11N3O4/c1-2-6-13(7-5-11(15)16)10-4-3-9(8-12-10)14(17)18/h1,3-4,8H,5-7H2,(H,15,16)
InChIKeyZXPOUSLBPNVTKJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.90
Rot. Bonds6

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

3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid (PubChem CID 82310520) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
PubChem CID82310520
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11N3O4/c1-2-6-13(7-5-11(15)16)10-4-3-9(8-12-10)14(17)18/h1,3-4,8H,5-7H2,(H,15,16)
InChIKeyZXPOUSLBPNVTKJ-UHFFFAOYSA-N
XLogP0.90
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.90
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'}

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Related Compounds

3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
N'-benzyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511766
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
CID 18335019
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid (CID 82310520) is 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid is C#CCN(CCC(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid?
The InChIKey is ZXPOUSLBPNVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-6-13(7-5-11(15)16)10-4-3-9(8-12-10)14(17)18/h1,3-4,8H,5-7H2,(H,15,16).
What are the key properties of 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid?
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid is sourced from PubChem (CID 82310520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).