3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid

C14H12N2O5 — CID 63075197

IUPAC3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1OCc1cccnc1C(=O)O
InChIInChI=1S/C14H12N2O5/c1-9-4-5-11(16(19)20)7-12(9)21-8-10-3-2-6-15-13(10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMTCGQCQEMKDGPA-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.58
Rot. Bonds5

About 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid

3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid (PubChem CID 63075197) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
PubChem CID63075197
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1OCc1cccnc1C(=O)O
InChIInChI=1S/C14H12N2O5/c1-9-4-5-11(16(19)20)7-12(9)21-8-10-3-2-6-15-13(10)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMTCGQCQEMKDGPA-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

3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600
N-ethyl-3-[(2-methyl-5-nitrophenoxy)methyl]pyridin-2-amine
CID 62466385
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-2-carboxylic acid
CID 61380157
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 79407875
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
3-chloro-4-[(2-methyl-5-nitrophenoxy)methyl]thiophene
CID 174572989
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 82805071
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid (CID 63075197) is 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1OCc1cccnc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
The InChIKey is MTCGQCQEMKDGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-9-4-5-11(16(19)20)7-12(9)21-8-10-3-2-6-15-13(10)14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid?
3-[(2-methyl-5-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 3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63075197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).