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

C13H16BrN3O4 — CID 103518914

IUPAC3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16BrN3O4/c14-10-6-15-7-11(17(20)21)13(10)16-5-1-2-9(8-16)3-4-12(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyKEZHROLMRIFKQD-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.83
Rot. Bonds5

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

3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid (PubChem CID 103518914) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
PubChem CID103518914
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16BrN3O4/c14-10-6-15-7-11(17(20)21)13(10)16-5-1-2-9(8-16)3-4-12(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyKEZHROLMRIFKQD-UHFFFAOYSA-N
XLogP2.83
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.83
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-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
3-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 62476675
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-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
3-[1-(1,2,4-thiadiazol-5-yl)piperidin-3-yl]propanoic acid
CID 65270092
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid (CID 103518914) is 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(c2c(Br)cncc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
The InChIKey is KEZHROLMRIFKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-10-6-15-7-11(17(20)21)13(10)16-5-1-2-9(8-16)3-4-12(18)19/h6-7,9H,1-5,8H2,(H,18,19).
What are the key properties of 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid?
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 103518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).