2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid

C13H16N2O5 — CID 104825911

IUPAC2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CN2CCCC2CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-8-10-4-2-6-14(10)7-9-3-1-5-11(15(19)20)12(9)13(17)18/h1,3,5,10,16H,2,4,6-8H2,(H,17,18)
InChIKeyCCHZOTBUORSRHS-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.25
Rot. Bonds5

About 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid

2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid (PubChem CID 104825911) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
PubChem CID104825911
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CN2CCCC2CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-8-10-4-2-6-14(10)7-9-3-1-5-11(15(19)20)12(9)13(17)18/h1,3,5,10,16H,2,4,6-8H2,(H,17,18)
InChIKeyCCHZOTBUORSRHS-UHFFFAOYSA-N
XLogP1.25
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-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

[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040
[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
CID 104825886
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid (CID 104825911) is 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid is O=C(O)c1c(CN2CCCC2CO)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid?
The InChIKey is CCHZOTBUORSRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-8-10-4-2-6-14(10)7-9-3-1-5-11(15(19)20)12(9)13(17)18/h1,3,5,10,16H,2,4,6-8H2,(H,17,18).
What are the key properties of 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid?
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).