6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid

C14H19N3O4 — CID 81448193

IUPAC6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)CCN(c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H19N3O4/c1-9(2)5-6-16(11-3-4-11)13-12(17(20)21)7-10(8-15-13)14(18)19/h7-9,11H,3-6H2,1-2H3,(H,18,19)
InChIKeyZLWZZFPDONPJKX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.70
Rot. Bonds7

About 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid

6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81448193) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID81448193
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)CCN(c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H19N3O4/c1-9(2)5-6-16(11-3-4-11)13-12(17(20)21)7-10(8-15-13)14(18)19/h7-9,11H,3-6H2,1-2H3,(H,18,19)
InChIKeyZLWZZFPDONPJKX-UHFFFAOYSA-N
XLogP2.70
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[butyl(cyclopropyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470368
methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177284
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
CID 78944310
6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448116
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177057
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447197
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid (CID 81448193) is 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid is CC(C)CCN(c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is ZLWZZFPDONPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(2)5-6-16(11-3-4-11)13-12(17(20)21)7-10(8-15-13)14(18)19/h7-9,11H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81448193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).