4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid

C11H14N2O4 — CID 104571787

IUPAC4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-4-3-8(6-12-10)13(16)17/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyBTJNETZEGBPWFW-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds5

About 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid

4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid (PubChem CID 104571787) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
PubChem CID104571787
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-4-3-8(6-12-10)13(16)17/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyBTJNETZEGBPWFW-UHFFFAOYSA-N
XLogP2.20
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
N-methyl-3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63199360
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
CID 67308359
2-(5-nitro-2-pyridinyl)pentan-3-amine
CID 63550334
3-chloro-1-(5-nitro-2-pyridinyl)propane-1,2-diol
CID 171862025

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid (CID 104571787) is 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid is CC(C)CC(C(=O)O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid?
The InChIKey is BTJNETZEGBPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-4-3-8(6-12-10)13(16)17/h3-4,6-7,9H,5H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid?
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid is sourced from PubChem (CID 104571787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).