2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid

C13H16N2O5 — CID 102781621

IUPAC2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCC1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])C1CO
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(11(8)7-16)12-9(13(17)18)3-2-4-10(12)15(19)20/h2-4,8,11,16H,5-7H2,1H3,(H,17,18)
InChIKeyHHGRFFJEMBPYCR-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.50
Rot. Bonds4

About 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid (PubChem CID 102781621) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
PubChem CID102781621
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCC1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])C1CO
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(11(8)7-16)12-9(13(17)18)3-2-4-10(12)15(19)20/h2-4,8,11,16H,5-7H2,1H3,(H,17,18)
InChIKeyHHGRFFJEMBPYCR-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.50
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'}

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Related Compounds

3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 115932561
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 102787157
[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786974
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)pyrrolidine
CID 133357599
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid (CID 102781621) is 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid is CC1CCN(c2c(C(=O)O)cccc2[N+](=O)[O-])C1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid?
The InChIKey is HHGRFFJEMBPYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-6-14(11(8)7-16)12-9(13(17)18)3-2-4-10(12)15(19)20/h2-4,8,11,16H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid?
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 102781621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).