(3-nitro-2-pyridinyl) 2-hydroxybutanoate

C9H10N2O5 — CID 57203374

IUPAC(3-nitro-2-pyridinyl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-2-7(12)9(13)16-8-6(11(14)15)4-3-5-10-8/h3-5,7,12H,2H2,1H3
InChIKeyUIYGUIWPZZMHLN-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.67
Rot. Bonds4

About (3-nitro-2-pyridinyl) 2-hydroxybutanoate

(3-nitro-2-pyridinyl) 2-hydroxybutanoate (PubChem CID 57203374) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is (3-nitro-2-pyridinyl) 2-hydroxybutanoate.

Molecular Properties

Compound Name(3-nitro-2-pyridinyl) 2-hydroxybutanoate
PubChem CID57203374
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name(3-nitro-2-pyridinyl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-2-7(12)9(13)16-8-6(11(14)15)4-3-5-10-8/h3-5,7,12H,2H2,1H3
InChIKeyUIYGUIWPZZMHLN-UHFFFAOYSA-N
XLogP0.67
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-nitro-2-pyridinyl) 2-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
3-(3-nitro-2-pyridinyl)pentan-2-one
CID 63196316
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
2-methyl-1-[(3-nitro-2-pyridinyl)oxy]butan-2-amine
CID 64571278
2-(2,2-difluoroethoxy)-3-nitropyridine
CID 58413333
ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
CID 139643971
diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
CID 10639679
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
3-nitro-2-[2-[[2-[(3-nitro-2-pyridinyl)oxy]phenyl]disulfanyl]phenoxy]pyridine
CID 618978
N-ethyl-N-(3-nitro-2-pyridinyl)propanamide
CID 155572515
chloro 3-nitropyridine-2-carboxylate
CID 174298858
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961

Frequently Asked Questions

What is the IUPAC name of (3-nitro-2-pyridinyl) 2-hydroxybutanoate?
The IUPAC name of (3-nitro-2-pyridinyl) 2-hydroxybutanoate (CID 57203374) is (3-nitro-2-pyridinyl) 2-hydroxybutanoate.
What is the SMILES notation for (3-nitro-2-pyridinyl) 2-hydroxybutanoate?
The canonical SMILES for (3-nitro-2-pyridinyl) 2-hydroxybutanoate is CCC(O)C(=O)Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of (3-nitro-2-pyridinyl) 2-hydroxybutanoate?
The InChIKey is UIYGUIWPZZMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-7(12)9(13)16-8-6(11(14)15)4-3-5-10-8/h3-5,7,12H,2H2,1H3.
What are the key properties of (3-nitro-2-pyridinyl) 2-hydroxybutanoate?
(3-nitro-2-pyridinyl) 2-hydroxybutanoate has a molecular weight of 226.19 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-2-pyridinyl) 2-hydroxybutanoate is sourced from PubChem (CID 57203374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).