2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid

C10H13N3O5 — CID 114089930

IUPAC2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCCCCO)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c14-4-2-1-3-11-9-5-7(10(15)16)8(6-12-9)13(17)18/h5-6,14H,1-4H2,(H,11,12)(H,15,16)
InChIKeyDGPWLQMOSXOKEP-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.87
Rot. Bonds7

About 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid

2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid (PubChem CID 114089930) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
PubChem CID114089930
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCCCCO)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c14-4-2-1-3-11-9-5-7(10(15)16)8(6-12-9)13(17)18/h5-6,14H,1-4H2,(H,11,12)(H,15,16)
InChIKeyDGPWLQMOSXOKEP-UHFFFAOYSA-N
XLogP0.87
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.87
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

5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603
5-chloro-2-(5-hydroxypentylamino)pyridine-4-carboxylic acid
CID 107317996
5-nitro-2-(thiophen-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114089874
2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
CID 106136562
2-[(1-amino-1-oxopropan-2-yl)amino]-5-nitropyridine-4-carboxylic acid
CID 114089839
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
N-[6-(5-hydroxypentylamino)-3-pyridinyl]-4-nitrobenzamide
CID 28901397
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid (CID 114089930) is 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid is O=C(O)c1cc(NCCCCO)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid?
The InChIKey is DGPWLQMOSXOKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-4-2-1-3-11-9-5-7(10(15)16)8(6-12-9)13(17)18/h5-6,14H,1-4H2,(H,11,12)(H,15,16).
What are the key properties of 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid?
2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 114089930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).