3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid

C15H18N2O5 — CID 119179176

IUPAC3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1CCCC(C)N1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-9-4-3-5-10(2)16(9)14(18)11-6-12(15(19)20)8-13(7-11)17(21)22/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyOLIKUEPTLOIGEJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.70
Rot. Bonds3

About 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid

3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid (PubChem CID 119179176) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
PubChem CID119179176
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1CCCC(C)N1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-9-4-3-5-10(2)16(9)14(18)11-6-12(15(19)20)8-13(7-11)17(21)22/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyOLIKUEPTLOIGEJ-UHFFFAOYSA-N
XLogP2.70
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.70
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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Related Compounds

[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
CID 119186866
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119184809
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
CID 119182636

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid (CID 119179176) is 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid is CC1CCCC(C)N1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
The InChIKey is OLIKUEPTLOIGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9-4-3-5-10(2)16(9)14(18)11-6-12(15(19)20)8-13(7-11)17(21)22/h6-10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid?
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid is sourced from PubChem (CID 119179176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).