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

C11H14N2O4 — CID 104571672

IUPAC4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-6-8(13(16)17)3-4-12-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyUDDBVTBOAOBIES-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds5

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

4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid (PubChem CID 104571672) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
PubChem CID104571672
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-6-8(13(16)17)3-4-12-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15)
InChIKeyUDDBVTBOAOBIES-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-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104572614
3-(2-fluorophenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104573253
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
2-methyl-6-[(4-nitro-2-pyridinyl)amino]heptanoic acid
CID 65289526
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
N-ethyl-N-methyl-2-[(4-nitro-2-pyridinyl)amino]propanamide
CID 103111708
1-[(4-nitro-2-pyridinyl)amino]butan-2-one
CID 159524521

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid (CID 104571672) is 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid is CC(C)CC(C(=O)O)c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid?
The InChIKey is UDDBVTBOAOBIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(2)5-9(11(14)15)10-6-8(13(16)17)3-4-12-10/h3-4,6-7,9H,5H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid?
4-methyl-2-(4-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-(4-nitro-2-pyridinyl)pentanoic acid is sourced from PubChem (CID 104571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).