3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid

C14H18N2O4 — CID 115542114

IUPAC3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESCC1CCCC(C)N1c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9-5-3-6-10(2)15(9)12-8-4-7-11(14(17)18)13(12)16(19)20/h4,7-10H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyUOPWMSCJMADGAW-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds3

About 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid

3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid (PubChem CID 115542114) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
PubChem CID115542114
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESCC1CCCC(C)N1c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9-5-3-6-10(2)15(9)12-8-4-7-11(14(17)18)13(12)16(19)20/h4,7-10H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyUOPWMSCJMADGAW-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
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-ethyl-5-methylpyrrolidin-1-yl)-2-nitrobenzoic acid
CID 83220095
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540945
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 105062853
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid (CID 115542114) is 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid is CC1CCCC(C)N1c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid?
The InChIKey is UOPWMSCJMADGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-5-3-6-10(2)15(9)12-8-4-7-11(14(17)18)13(12)16(19)20/h4,7-10H,3,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid?
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 115542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).