3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid

C12H16N2O6S — CID 103185968

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCc1cnc(CS(=O)(=O)CC(C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-7-4-13-10(9(3)11(7)14(17)18)6-21(19,20)5-8(2)12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)
InChIKeyOFNNHJZMBXTVTL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 103185968) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID103185968
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCc1cnc(CS(=O)(=O)CC(C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-7-4-13-10(9(3)11(7)14(17)18)6-21(19,20)5-8(2)12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)
InChIKeyOFNNHJZMBXTVTL-UHFFFAOYSA-N
XLogP1.24
TPSA127.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836
methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
CID 103185378
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 103184830

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid (CID 103185968) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid is Cc1cnc(CS(=O)(=O)CC(C)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is OFNNHJZMBXTVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7-4-13-10(9(3)11(7)14(17)18)6-21(19,20)5-8(2)12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 103185968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).