1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol

C10H14N2O5 — CID 171872681

IUPAC1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
SMILESCc1ncc([N+](=O)[O-])cc1C(O)C(O)CCO
InChIInChI=1S/C10H14N2O5/c1-6-8(10(15)9(14)2-3-13)4-7(5-11-6)12(16)17/h4-5,9-10,13-15H,2-3H2,1H3
InChIKeyJFTSZSKSFLBSOH-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.07
Rot. Bonds5

About 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol

1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol (PubChem CID 171872681) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
PubChem CID171872681
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
SMILESCc1ncc([N+](=O)[O-])cc1C(O)C(O)CCO
InChIInChI=1S/C10H14N2O5/c1-6-8(10(15)9(14)2-3-13)4-7(5-11-6)12(16)17/h4-5,9-10,13-15H,2-3H2,1H3
InChIKeyJFTSZSKSFLBSOH-UHFFFAOYSA-N
XLogP0.07
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
N-(1-hydroxypentan-3-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 109478731
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
1-(2-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872287
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
1-(2-fluoro-5-methyl-4-pyridinyl)butane-1,2,4-triol
CID 171873399

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol (CID 171872681) is 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol is Cc1ncc([N+](=O)[O-])cc1C(O)C(O)CCO.
What is the InChIKey of 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol?
The InChIKey is JFTSZSKSFLBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-6-8(10(15)9(14)2-3-13)4-7(5-11-6)12(16)17/h4-5,9-10,13-15H,2-3H2,1H3.
What are the key properties of 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol?
1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol has a molecular weight of 242.23 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol is sourced from PubChem (CID 171872681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).