3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid

C12H16N4O4 — CID 43522294

IUPAC3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O4/c17-11(18)3-5-14-6-8-15(9-7-14)12-10(16(19)20)2-1-4-13-12/h1-2,4H,3,5-9H2,(H,17,18)
InChIKeyXCDUXSAEOJNMAQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.59
Rot. Bonds5

About 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid

3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid (PubChem CID 43522294) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
PubChem CID43522294
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O4/c17-11(18)3-5-14-6-8-15(9-7-14)12-10(16(19)20)2-1-4-13-12/h1-2,4H,3,5-9H2,(H,17,18)
InChIKeyXCDUXSAEOJNMAQ-UHFFFAOYSA-N
XLogP0.59
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167898519
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
1-[2-(2-chlorophenoxy)ethyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 17419305
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 95309066
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 119994229
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid (CID 43522294) is 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid?
The InChIKey is XCDUXSAEOJNMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-11(18)3-5-14-6-8-15(9-7-14)12-10(16(19)20)2-1-4-13-12/h1-2,4H,3,5-9H2,(H,17,18).
What are the key properties of 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid?
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).