2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid

C13H16N2O4 — CID 2943406

IUPAC2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)12-3-2-10(15(18)19)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyISYLQMMLDFSLPI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid

2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid (PubChem CID 2943406) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
PubChem CID2943406
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)12-3-2-10(15(18)19)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyISYLQMMLDFSLPI-UHFFFAOYSA-N
XLogP2.53
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.53
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 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid (CID 2943406) is 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The InChIKey is ISYLQMMLDFSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)12-3-2-10(15(18)19)8-11(12)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 2943406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).