3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid

C12H15N3O4 — CID 113332062

IUPAC3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
SMILESNC1CCCN(c2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O4/c13-8-3-2-6-14(7-8)10-5-1-4-9(12(16)17)11(10)15(18)19/h1,4-5,8H,2-3,6-7,13H2,(H,16,17)
InChIKeyJZWKMIFWLHNKHX-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.22
Rot. Bonds3

About 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid

3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid (PubChem CID 113332062) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
PubChem CID113332062
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
SMILESNC1CCCN(c2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O4/c13-8-3-2-6-14(7-8)10-5-1-4-9(12(16)17)11(10)15(18)19/h1,4-5,8H,2-3,6-7,13H2,(H,16,17)
InChIKeyJZWKMIFWLHNKHX-UHFFFAOYSA-N
XLogP1.22
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid (CID 113332062) is 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid is NC1CCCN(c2cccc(C(=O)O)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid?
The InChIKey is JZWKMIFWLHNKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-8-3-2-6-14(7-8)10-5-1-4-9(12(16)17)11(10)15(18)19/h1,4-5,8H,2-3,6-7,13H2,(H,16,17).
What are the key properties of 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid?
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 113332062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).