6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid

C13H18N4O4 — CID 114404059

IUPAC6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESCN(C)CC1CCCN1c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15(2)8-9-4-3-7-16(9)12-11(17(20)21)6-5-10(14-12)13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyUPXONIHUZPDJBI-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.22
Rot. Bonds5

About 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid

6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404059) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
PubChem CID114404059
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
SMILESCN(C)CC1CCCN1c1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15(2)8-9-4-3-7-16(9)12-11(17(20)21)6-5-10(14-12)13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyUPXONIHUZPDJBI-UHFFFAOYSA-N
XLogP1.22
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.22
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

6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-[3-(hydroxymethyl)morpholin-4-yl]-5-nitropyridine-2-carboxylic acid
CID 114404726
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 80794786
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403552
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-nitropyridine-2-carboxylic acid
CID 114403254
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid (CID 114404059) is 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid is CN(C)CC1CCCN1c1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid?
The InChIKey is UPXONIHUZPDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15(2)8-9-4-3-7-16(9)12-11(17(20)21)6-5-10(14-12)13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid?
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).