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

C11H14N4O5 — CID 106237764

IUPAC6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESNC(=O)CCCCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c12-9(16)3-1-2-4-13-10-8(15(19)20)5-7(6-14-10)11(17)18/h5-6H,1-4H2,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyXDIHTBOCDNVMAP-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.76
Rot. Bonds8

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

6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 106237764) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID106237764
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESNC(=O)CCCCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5/c12-9(16)3-1-2-4-13-10-8(15(19)20)5-7(6-14-10)11(17)18/h5-6H,1-4H2,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyXDIHTBOCDNVMAP-UHFFFAOYSA-N
XLogP0.76
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
5-[(5-chloro-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238716
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106161886
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901

Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid (CID 106237764) is 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid is NC(=O)CCCCNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is XDIHTBOCDNVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c12-9(16)3-1-2-4-13-10-8(15(19)20)5-7(6-14-10)11(17)18/h5-6H,1-4H2,(H2,12,16)(H,13,14)(H,17,18).
What are the key properties of 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 106237764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).