2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid

C12H15N3O4 — CID 79608617

IUPAC2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H15N3O4/c16-12(17)7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(18)19/h1-2,8-9H,3-7H2,(H,16,17)
InChIKeyNJUISELLNHSJQC-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.68
Rot. Bonds4

About 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid

2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid (PubChem CID 79608617) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
PubChem CID79608617
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C12H15N3O4/c16-12(17)7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(18)19/h1-2,8-9H,3-7H2,(H,16,17)
InChIKeyNJUISELLNHSJQC-UHFFFAOYSA-N
XLogP1.68
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.68
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

[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol
CID 172576142
2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80514936
2-[1-(4-chlorophenyl)piperidin-4-yl]acetic acid
CID 82298626
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866
1-(6-nitro-3-pyridinyl)azetidine-3-carbaldehyde
CID 162681713
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid (CID 79608617) is 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The InChIKey is NJUISELLNHSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(18)19/h1-2,8-9H,3-7H2,(H,16,17).
What are the key properties of 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid has a molecular weight of 265.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).