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

C12H16N2O4 — CID 104571708

IUPAC4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
SMILESCc1cc(C(CC(C)C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7(2)4-9(12(15)16)10-5-8(3)11(6-13-10)14(17)18/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyQEQTWURKJJCSNV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.51
Rot. Bonds5

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

4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid (PubChem CID 104571708) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
PubChem CID104571708
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
SMILESCc1cc(C(CC(C)C)C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7(2)4-9(12(15)16)10-5-8(3)11(6-13-10)14(17)18/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyQEQTWURKJJCSNV-UHFFFAOYSA-N
XLogP2.51
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.51
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

(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
(1S)-1-(4-methyl-5-nitro-2-pyridinyl)propan-1-amine
CID 130624745
2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
CID 79175719
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
CID 79173307
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid (CID 104571708) is 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid is Cc1cc(C(CC(C)C)C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid?
The InChIKey is QEQTWURKJJCSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(2)4-9(12(15)16)10-5-8(3)11(6-13-10)14(17)18/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid?
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.51, 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-methyl-5-nitro-2-pyridinyl)pentanoic acid is sourced from PubChem (CID 104571708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).