3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid

C11H11N3O6 — CID 12005642

IUPAC3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O6/c15-11(16)7-5-8(13(17)18)10(9(6-7)14(19)20)12-3-1-2-4-12/h5-6H,1-4H2,(H,15,16)
InChIKeyDJLPDYUHXZZEHS-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.80
Rot. Bonds4

About 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid

3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 12005642) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
PubChem CID12005642
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O6/c15-11(16)7-5-8(13(17)18)10(9(6-7)14(19)20)12-3-1-2-4-12/h5-6H,1-4H2,(H,15,16)
InChIKeyDJLPDYUHXZZEHS-UHFFFAOYSA-N
XLogP1.80
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dinitro-4-pyrrolidin-1-ylbenzoic 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

3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
4-morpholin-4-yl-3,5-dinitrobenzohydrazide
CID 132593751
3-nitro-2,6-di(piperidin-1-yl)benzoic acid
CID 2803829
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
CID 157049184
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
(2-benzylbenzimidazol-3-ium-1-yl)-(3,5-dinitro-4-piperidin-1-ylphenyl)methanone
CID 5258759
5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
CID 71194328
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid (CID 12005642) is 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is DJLPDYUHXZZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6/c15-11(16)7-5-8(13(17)18)10(9(6-7)14(19)20)12-3-1-2-4-12/h5-6H,1-4H2,(H,15,16).
What are the key properties of 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid?
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 281.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 12005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).