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

C10H8BrN3O4 — CID 79272775

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrN3O4/c1-2-3-13(6-9(15)16)10-8(14(17)18)4-7(11)5-12-10/h1,4-5H,3,6H2,(H,15,16)
InChIKeyMNLIBZNKJVTKIC-UHFFFAOYSA-N
MW314.10 g/mol
LogP1.28
Rot. Bonds5

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

2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid (PubChem CID 79272775) has the molecular formula C10H8BrN3O4 and a molecular weight of 314.10 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
PubChem CID79272775
Molecular FormulaC10H8BrN3O4
Molecular Weight314.10 g/mol
Exact Mass312.97
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrN3O4/c1-2-3-13(6-9(15)16)10-8(14(17)18)4-7(11)5-12-10/h1,4-5H,3,6H2,(H,15,16)
InChIKeyMNLIBZNKJVTKIC-UHFFFAOYSA-N
XLogP1.28
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 51.28
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

2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
CID 54985802
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
CID 79273559
2-[(3,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 79274003

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid (CID 79272775) is 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
The InChIKey is MNLIBZNKJVTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O4/c1-2-3-13(6-9(15)16)10-8(14(17)18)4-7(11)5-12-10/h1,4-5H,3,6H2,(H,15,16).
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid?
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid has a molecular weight of 314.10 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).