2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

C15H20N2O4 — CID 114593618

IUPAC2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)C(C)N(c2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-9-7-10(2)11(3)16(8-9)13-6-4-5-12(15(18)19)14(13)17(20)21/h4-6,9-11H,7-8H2,1-3H3,(H,18,19)
InChIKeyIYQYPHJCPUXHIK-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.16
Rot. Bonds3

About 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid

2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (PubChem CID 114593618) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
PubChem CID114593618
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)C(C)N(c2cccc(C(=O)O)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-9-7-10(2)11(3)16(8-9)13-6-4-5-12(15(18)19)14(13)17(20)21/h4-6,9-11H,7-8H2,1-3H3,(H,18,19)
InChIKeyIYQYPHJCPUXHIK-UHFFFAOYSA-N
XLogP3.16
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.16
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

N-ethyl-2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114597876
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114597259
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114
5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593911
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-nitrobenzoic acid
CID 83220095
(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939745
(1S)-1-[2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939735
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid (CID 114593618) is 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is CC1CC(C)C(C)N(c2cccc(C(=O)O)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
The InChIKey is IYQYPHJCPUXHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-7-10(2)11(3)16(8-9)13-6-4-5-12(15(18)19)14(13)17(20)21/h4-6,9-11H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid?
2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).