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

C13H18N4O4 — CID 81447197

IUPAC6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESCN(CC1CCCN1C)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15-5-3-4-10(15)8-16(2)12-11(17(20)21)6-9(7-14-12)13(18)19/h6-7,10H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyDAYQNZYMBPVCIC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.22
Rot. Bonds5

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

6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81447197) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81447197
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
SMILESCN(CC1CCCN1C)c1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15-5-3-4-10(15)8-16(2)12-11(17(20)21)6-9(7-14-12)13(18)19/h6-7,10H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyDAYQNZYMBPVCIC-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-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448116
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 81438512
6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81441318
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 104967597
5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 79315921
5-chloro-6-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-3-carboxylic acid
CID 63273907
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
5,6-dichloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 79314462

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid (CID 81447197) is 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid is CN(CC1CCCN1C)c1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is DAYQNZYMBPVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15-5-3-4-10(15)8-16(2)12-11(17(20)21)6-9(7-14-12)13(18)19/h6-7,10H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid?
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-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-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81447197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).