3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid

C10H12BrN3O4 — CID 61228645

IUPAC3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4/c1-2-13(4-3-9(15)16)10-8(14(17)18)5-7(11)6-12-10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeySJYPISBUAQCCNS-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.05
Rot. Bonds6

About 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid

3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid (PubChem CID 61228645) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
PubChem CID61228645
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrN3O4/c1-2-13(4-3-9(15)16)10-8(14(17)18)5-7(11)6-12-10/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeySJYPISBUAQCCNS-UHFFFAOYSA-N
XLogP2.05
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.05
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)-ethylamino]-N-ethylacetamide
CID 54985802
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 62097858
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
N'-ethyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 114900555
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid
CID 59700072
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid (CID 61228645) is 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The InChIKey is SJYPISBUAQCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-2-13(4-3-9(15)16)10-8(14(17)18)5-7(11)6-12-10/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid?
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid has a molecular weight of 318.13 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid is sourced from PubChem (CID 61228645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).