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

C8H8BrN3O4 — CID 61230176

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3O4/c1-11(4-7(13)14)8-6(12(15)16)2-5(9)3-10-8/h2-3H,4H2,1H3,(H,13,14)
InChIKeyPOIJEYYKLZXLMX-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.27
Rot. Bonds4

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

2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid (PubChem CID 61230176) has the molecular formula C8H8BrN3O4 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
PubChem CID61230176
Molecular FormulaC8H8BrN3O4
Molecular Weight290.07 g/mol
Exact Mass288.97
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3O4/c1-11(4-7(13)14)8-6(12(15)16)2-5(9)3-10-8/h2-3H,4H2,1H3,(H,13,14)
InChIKeyPOIJEYYKLZXLMX-UHFFFAOYSA-N
XLogP1.27
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.27
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'}

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Related Compounds

2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
CID 54985802
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
CID 61374136
2-methyl-3-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]propanoic acid
CID 66280015
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
CID 104572111

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid (CID 61230176) is 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid is CN(CC(=O)O)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid?
The InChIKey is POIJEYYKLZXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O4/c1-11(4-7(13)14)8-6(12(15)16)2-5(9)3-10-8/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid?
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid has a molecular weight of 290.07 g/mol, XLogP of 1.27, 4 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)-methylamino]acetic acid is sourced from PubChem (CID 61230176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).