6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid

C14H19N3O4 — CID 114404223

IUPAC6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC1CCC(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)15-13-12(17(20)21)6-5-11(16-13)14(18)19/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyXXDNHFITRUXXTF-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.92
Rot. Bonds4

About 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid

6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114404223) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
PubChem CID114404223
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
SMILESCC1CCC(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)15-13-12(17(20)21)6-5-11(16-13)14(18)19/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyXXDNHFITRUXXTF-UHFFFAOYSA-N
XLogP2.92
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-[(2,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403458
6-[(3,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404359
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid (CID 114404223) is 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid is CC1CCC(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])CC1C.
What is the InChIKey of 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is XXDNHFITRUXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)15-13-12(17(20)21)6-5-11(16-13)14(18)19/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid?
6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).