6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid

C13H17N3O4 — CID 114546978

IUPAC6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC1(C)CCC(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-13(2)4-3-9(6-13)15-11-10(16(19)20)5-8(7-14-11)12(17)18/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyQGWKZOZEEQUNKQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.68
Rot. Bonds4

About 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid

6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 114546978) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID114546978
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC1(C)CCC(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-13(2)4-3-9(6-13)15-11-10(16(19)20)5-8(7-14-11)12(17)18/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyQGWKZOZEEQUNKQ-UHFFFAOYSA-N
XLogP2.68
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.68
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

N-(3,3-dimethylcyclopentyl)-5-methyl-3-nitropyridin-2-amine
CID 115880998
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
6-[(3,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404359
6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471718
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
N-(3,3-dimethylcyclopentyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 114542334
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81437711
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid (CID 114546978) is 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid is CC1(C)CCC(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is QGWKZOZEEQUNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2)4-3-9(6-13)15-11-10(16(19)20)5-8(7-14-11)12(17)18/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114546978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).