3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid

C15H19N3O5 — CID 70114833

IUPAC3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c19-14-3-1-7-17(14)8-2-6-16-10-12-5-4-11(15(20)21)9-13(12)18(22)23/h4-5,9,16H,1-3,6-8,10H2,(H,20,21)
InChIKeyUIDBFCNWOQYLQK-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.40
Rot. Bonds8

About 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid

3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid (PubChem CID 70114833) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
PubChem CID70114833
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c19-14-3-1-7-17(14)8-2-6-16-10-12-5-4-11(15(20)21)9-13(12)18(22)23/h4-5,9,16H,1-3,6-8,10H2,(H,20,21)
InChIKeyUIDBFCNWOQYLQK-UHFFFAOYSA-N
XLogP1.40
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
2-(2-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802483
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 71236137
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The IUPAC name of 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid (CID 70114833) is 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCCN2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The InChIKey is UIDBFCNWOQYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-14-3-1-7-17(14)8-2-6-16-10-12-5-4-11(15(20)21)9-13(12)18(22)23/h4-5,9,16H,1-3,6-8,10H2,(H,20,21).
What are the key properties of 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid is sourced from PubChem (CID 70114833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).