2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid

C12H14BrN3O4 — CID 103518924

IUPAC2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14BrN3O4/c13-9-5-14-6-10(16(19)20)12(9)15-3-1-2-8(7-15)4-11(17)18/h5-6,8H,1-4,7H2,(H,17,18)
InChIKeyNPBLOENLRJJARD-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.44
Rot. Bonds4

About 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid

2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid (PubChem CID 103518924) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
PubChem CID103518924
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14BrN3O4/c13-9-5-14-6-10(16(19)20)12(9)15-3-1-2-8(7-15)4-11(17)18/h5-6,8H,1-4,7H2,(H,17,18)
InChIKeyNPBLOENLRJJARD-UHFFFAOYSA-N
XLogP2.44
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.44
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

3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid
CID 55104994
3-bromo-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5-nitropyridine
CID 133453573
3-(3-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
2-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]acetic acid
CID 62691305
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
CID 133437585
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid (CID 103518924) is 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid?
The InChIKey is NPBLOENLRJJARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-9-5-14-6-10(16(19)20)12(9)15-3-1-2-8(7-15)4-11(17)18/h5-6,8H,1-4,7H2,(H,17,18).
What are the key properties of 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid?
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid has a molecular weight of 344.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 103518924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).