3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid

C11H14N2O4 — CID 118156200

IUPAC3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N2O4/c1-11(2,3)9(10(14)15)8-5-4-7(6-12-8)13(16)17/h4-6,9H,1-3H3,(H,14,15)
InChIKeyJDUGYONFOMBNKN-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds3

About 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid

3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid (PubChem CID 118156200) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
PubChem CID118156200
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N2O4/c1-11(2,3)9(10(14)15)8-5-4-7(6-12-8)13(16)17/h4-6,9H,1-3H3,(H,14,15)
InChIKeyJDUGYONFOMBNKN-UHFFFAOYSA-N
XLogP2.20
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
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

4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
N-methyl-3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63199360
3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
CID 171862025
3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 82032786
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
2-(5-nitro-2-pyridinyl)pentan-3-amine
CID 63550334

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid (CID 118156200) is 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid is CC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid?
The InChIKey is JDUGYONFOMBNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,3)9(10(14)15)8-5-4-7(6-12-8)13(16)17/h4-6,9H,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid?
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid is sourced from PubChem (CID 118156200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).