4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid

C13H16N2O6 — CID 103534328

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1OC
InChIInChI=1S/C13H16N2O6/c1-20-11-6-14(7-12(11)21-2)8-3-4-9(13(16)17)10(5-8)15(18)19/h3-5,11-12H,6-7H2,1-2H3,(H,16,17)
InChIKeyYAOWIMYRCKMBDV-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.14
Rot. Bonds5

About 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid

4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid (PubChem CID 103534328) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
PubChem CID103534328
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
SMILESCOC1CN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1OC
InChIInChI=1S/C13H16N2O6/c1-20-11-6-14(7-12(11)21-2)8-3-4-9(13(16)17)10(5-8)15(18)19/h3-5,11-12H,6-7H2,1-2H3,(H,16,17)
InChIKeyYAOWIMYRCKMBDV-UHFFFAOYSA-N
XLogP1.14
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.14
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'}

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Related Compounds

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CID 103496581
4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
CID 114410100
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
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5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
2-nitro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718770
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid (CID 103534328) is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid is COC1CN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid?
The InChIKey is YAOWIMYRCKMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-11-6-14(7-12(11)21-2)8-3-4-9(13(16)17)10(5-8)15(18)19/h3-5,11-12H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid?
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 103534328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).