3-methylpiperidine;4-nitrobenzoic acid

C13H18N2O4 — CID 153399011

IUPAC3-methylpiperidine;4-nitrobenzoic acid
SMILESCC1CCCNC1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H13N/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6-3-2-4-7-5-6/h1-4H,(H,9,10);6-7H,2-5H2,1H3
InChIKeySBZDGBVLGGDFDF-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.30
Rot. Bonds2

About 3-methylpiperidine;4-nitrobenzoic acid

3-methylpiperidine;4-nitrobenzoic acid (PubChem CID 153399011) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methylpiperidine;4-nitrobenzoic acid.

Molecular Properties

Compound Name3-methylpiperidine;4-nitrobenzoic acid
PubChem CID153399011
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methylpiperidine;4-nitrobenzoic acid
SMILESCC1CCCNC1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H13N/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6-3-2-4-7-5-6/h1-4H,(H,9,10);6-7H,2-5H2,1H3
InChIKeySBZDGBVLGGDFDF-UHFFFAOYSA-N
XLogP2.30
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpiperidine;4-nitrobenzoic acid?
The IUPAC name of 3-methylpiperidine;4-nitrobenzoic acid (CID 153399011) is 3-methylpiperidine;4-nitrobenzoic acid.
What is the SMILES notation for 3-methylpiperidine;4-nitrobenzoic acid?
The canonical SMILES for 3-methylpiperidine;4-nitrobenzoic acid is CC1CCCNC1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methylpiperidine;4-nitrobenzoic acid?
The InChIKey is SBZDGBVLGGDFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C6H13N/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6-3-2-4-7-5-6/h1-4H,(H,9,10);6-7H,2-5H2,1H3.
What are the key properties of 3-methylpiperidine;4-nitrobenzoic acid?
3-methylpiperidine;4-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpiperidine;4-nitrobenzoic acid is sourced from PubChem (CID 153399011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).