2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid

C9H10N2O4 — CID 103185934

IUPAC2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
SMILESCc1cnc(CC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-5-4-10-7(3-8(12)13)6(2)9(5)11(14)15/h4H,3H2,1-2H3,(H,12,13)
InChIKeyVZWVVFBPMFYEIL-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.23
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid

2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid (PubChem CID 103185934) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
PubChem CID103185934
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
SMILESCc1cnc(CC(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-5-4-10-7(3-8(12)13)6(2)9(5)11(14)15/h4H,3H2,1-2H3,(H,12,13)
InChIKeyVZWVVFBPMFYEIL-UHFFFAOYSA-N
XLogP1.23
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.23
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

2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
CID 103185968
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
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 103186194
azane;2,3,5-trimethyl-4-nitropyridine
CID 175754992
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 103186257
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid (CID 103185934) is 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid is Cc1cnc(CC(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid?
The InChIKey is VZWVVFBPMFYEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5-4-10-7(3-8(12)13)6(2)9(5)11(14)15/h4H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid?
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid has a molecular weight of 210.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid is sourced from PubChem (CID 103185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).