2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid

C10H12N2O4 — CID 104572156

IUPAC2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1ncc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H12N2O4/c1-3-8(10(13)14)9-6(2)4-7(5-11-9)12(15)16/h4-5,8H,3H2,1-2H3,(H,13,14)
InChIKeyJUAKSVOYXSZPOR-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid

2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid (PubChem CID 104572156) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
PubChem CID104572156
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1ncc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H12N2O4/c1-3-8(10(13)14)9-6(2)4-7(5-11-9)12(15)16/h4-5,8H,3H2,1-2H3,(H,13,14)
InChIKeyJUAKSVOYXSZPOR-UHFFFAOYSA-N
XLogP1.88
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
CID 104572111
2-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226438
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962
carbon dioxide;2,3-dibromo-5-nitropyridine;ethyl 2-(3-bromo-5-nitro-2-pyridinyl)butanoate
CID 159788400
2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
CID 174764952
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
2-[(3-methyl-5-nitro-2-pyridinyl)-pentan-3-ylamino]ethanol
CID 62476555
2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
CID 102771983
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid?
The IUPAC name of 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid (CID 104572156) is 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid?
The canonical SMILES for 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid is CCC(C(=O)O)c1ncc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid?
The InChIKey is JUAKSVOYXSZPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-3-8(10(13)14)9-6(2)4-7(5-11-9)12(15)16/h4-5,8H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid?
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid has a molecular weight of 224.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid is sourced from PubChem (CID 104572156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).