5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid

C12H15N3O4 — CID 62062751

IUPAC5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESNCC1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C12H15N3O4/c13-6-8-3-4-14(7-8)9-1-2-11(15(18)19)10(5-9)12(16)17/h1-2,5,8H,3-4,6-7,13H2,(H,16,17)
InChIKeyJGLDZUZTYKBUEI-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.08
Rot. Bonds4

About 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid

5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid (PubChem CID 62062751) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
PubChem CID62062751
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESNCC1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C12H15N3O4/c13-6-8-3-4-14(7-8)9-1-2-11(15(18)19)10(5-9)12(16)17/h1-2,5,8H,3-4,6-7,13H2,(H,16,17)
InChIKeyJGLDZUZTYKBUEI-UHFFFAOYSA-N
XLogP1.08
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.08
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

5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
CID 94797085
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
7-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 54078426

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid (CID 62062751) is 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid is NCC1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The InChIKey is JGLDZUZTYKBUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-6-8-3-4-14(7-8)9-1-2-11(15(18)19)10(5-9)12(16)17/h1-2,5,8H,3-4,6-7,13H2,(H,16,17).
What are the key properties of 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid has a molecular weight of 265.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 62062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).