6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid

C12H16N4O4 — CID 81437833

IUPAC6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCN1CCC(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O4/c1-15-3-2-8(7-15)5-13-11-10(16(19)20)4-9(6-14-11)12(17)18/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyLNHAASIIDOKXAY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.05
Rot. Bonds5

About 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81437833) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81437833
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCN1CCC(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O4/c1-15-3-2-8(7-15)5-13-11-10(16(19)20)4-9(6-14-11)12(17)18/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyLNHAASIIDOKXAY-UHFFFAOYSA-N
XLogP1.05
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
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-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446708
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81437833) is 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid is CN1CCC(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is LNHAASIIDOKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-15-3-2-8(7-15)5-13-11-10(16(19)20)4-9(6-14-11)12(17)18/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81437833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).