3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid

C13H16N2O4 — CID 82783897

IUPAC3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
SMILESCC1(C)CCCN1c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2)6-3-7-14(13)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyHBJAXQXTNYIULL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds3

About 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid

3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid (PubChem CID 82783897) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
PubChem CID82783897
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
SMILESCC1(C)CCCN1c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2)6-3-7-14(13)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyHBJAXQXTNYIULL-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
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'}

Analyze 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219460
4-amino-3-(2,2-dimethylpyrrolidin-1-yl)benzamide
CID 63356660
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 82769905
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
3-tert-butyl-4-nitrobenzoic acid
CID 131376694

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid (CID 82783897) is 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid is CC1(C)CCCN1c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid?
The InChIKey is HBJAXQXTNYIULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2)6-3-7-14(13)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid?
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 82783897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).