3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid

C15H20N2O4 — CID 62930789

IUPAC3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CCC(C)(C)CC2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-12(16-6-4-15(2,3)5-7-16)8-11(14(18)19)9-13(10)17(20)21/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyKRAHZHYCFOFNDP-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.23
Rot. Bonds3

About 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid

3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid (PubChem CID 62930789) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
PubChem CID62930789
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CCC(C)(C)CC2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-12(16-6-4-15(2,3)5-7-16)8-11(14(18)19)9-13(10)17(20)21/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyKRAHZHYCFOFNDP-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 79180870
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
CID 82783897
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
CID 166624992

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid (CID 62930789) is 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid is Cc1c(N2CCC(C)(C)CC2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The InChIKey is KRAHZHYCFOFNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-12(16-6-4-15(2,3)5-7-16)8-11(14(18)19)9-13(10)17(20)21/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid?
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 62930789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).