2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid

C14H16N2O5 — CID 106741751

IUPAC2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-8-10(14(18)19)6-7-15(9)13(17)11-4-2-3-5-12(11)16(20)21/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyCVOKDNYGJRRVDR-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds3

About 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid

2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 106741751) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID106741751
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-8-10(14(18)19)6-7-15(9)13(17)11-4-2-3-5-12(11)16(20)21/h2-5,9-10H,6-8H2,1H3,(H,18,19)
InChIKeyCVOKDNYGJRRVDR-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid (CID 106741751) is 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is CVOKDNYGJRRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-8-10(14(18)19)6-7-15(9)13(17)11-4-2-3-5-12(11)16(20)21/h2-5,9-10H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid?
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).