6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid

C13H18N4O4 — CID 114404042

IUPAC6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCC(N(C)c2nc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O4/c1-15-7-3-4-9(8-15)16(2)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)
InChIKeyVOCFZIFSIJGVAT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.22
Rot. Bonds4

About 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid

6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404042) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
PubChem CID114404042
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCC(N(C)c2nc(C(=O)O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O4/c1-15-7-3-4-9(8-15)16(2)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)
InChIKeyVOCFZIFSIJGVAT-UHFFFAOYSA-N
XLogP1.22
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
6-[methyl-(1-methylpiperidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 62546139
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62547833
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-N-cyclopentyl-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 80774638

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid (CID 114404042) is 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid is CN1CCCC(N(C)c2nc(C(=O)O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is VOCFZIFSIJGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15-7-3-4-9(8-15)16(2)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-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid?
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).