4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid

C14H12N2O5 — CID 63885173

IUPAC4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
SMILESCc1c(OCc2ccnc(C(=O)O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-9-12(16(19)20)3-2-4-13(9)21-8-10-5-6-15-11(7-10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVWQMGSNTDYFJII-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.58
Rot. Bonds5

About 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid

4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid (PubChem CID 63885173) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
PubChem CID63885173
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
SMILESCc1c(OCc2ccnc(C(=O)O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-9-12(16(19)20)3-2-4-13(9)21-8-10-5-6-15-11(7-10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyVWQMGSNTDYFJII-UHFFFAOYSA-N
XLogP2.58
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903322
4-[(3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884784
2-[(2-methyl-3-nitrophenoxy)methyl]pyridin-4-amine
CID 79250743
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
1-[(3-bromo-4-fluorophenyl)methoxy]-2-methyl-3-nitrobenzene
CID 63456882
5-[(2-methyl-3-nitrophenoxy)methyl]pyridin-2-amine
CID 62195557
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-2-carboxylic acid
CID 61380157
4-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63885169
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
2-[4-[(2,3-dimethyl-4-nitrophenoxy)methyl]-2-pyridinyl]-2-methoxyacetamide
CID 123900698
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid (CID 63885173) is 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid is Cc1c(OCc2ccnc(C(=O)O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The InChIKey is VWQMGSNTDYFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-9-12(16(19)20)3-2-4-13(9)21-8-10-5-6-15-11(7-10)14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63885173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).