5-nitro-2-piperidin-1-ylbenzoic acid

C12H14N2O4 — CID 2942421

IUPAC5-nitro-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyBJFMTEPHRNENIO-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.28
Rot. Bonds3

About 5-nitro-2-piperidin-1-ylbenzoic acid

5-nitro-2-piperidin-1-ylbenzoic acid (PubChem CID 2942421) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-nitro-2-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-nitro-2-piperidin-1-ylbenzoic acid
PubChem CID2942421
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-nitro-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyBJFMTEPHRNENIO-UHFFFAOYSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-nitro-2-piperidin-1-ylbenzoic acid?
The IUPAC name of 5-nitro-2-piperidin-1-ylbenzoic acid (CID 2942421) is 5-nitro-2-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 5-nitro-2-piperidin-1-ylbenzoic acid?
The canonical SMILES for 5-nitro-2-piperidin-1-ylbenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 5-nitro-2-piperidin-1-ylbenzoic acid?
The InChIKey is BJFMTEPHRNENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 5-nitro-2-piperidin-1-ylbenzoic acid?
5-nitro-2-piperidin-1-ylbenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 2942421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).