6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid

C12H17N3O5 — CID 106161886

IUPAC6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC(CO)CCCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(7-16)3-2-4-13-11-10(15(19)20)5-9(6-14-11)12(17)18/h5-6,8,16H,2-4,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyMKYHRPOKLWTOSH-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.51
Rot. Bonds8

About 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid

6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 106161886) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID106161886
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESCC(CO)CCCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(7-16)3-2-4-13-11-10(15(19)20)5-9(6-14-11)12(17)18/h5-6,8,16H,2-4,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyMKYHRPOKLWTOSH-UHFFFAOYSA-N
XLogP1.51
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.51
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-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087

Frequently Asked Questions

What is the IUPAC name of 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid (CID 106161886) is 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid is CC(CO)CCCNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is MKYHRPOKLWTOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(7-16)3-2-4-13-11-10(15(19)20)5-9(6-14-11)12(17)18/h5-6,8,16H,2-4,7H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid?
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 106161886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).