methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate

C13H10N2O5 — CID 22040734

IUPACmethyl 5-(4-nitrophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O5/c1-19-13(16)9-6-12(8-14-7-9)20-11-4-2-10(3-5-11)15(17)18/h2-8H,1H3
InChIKeyHTGMFZXESCUYDU-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.57
Rot. Bonds4

About methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate

methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate (PubChem CID 22040734) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-nitrophenoxy)pyridine-3-carboxylate
PubChem CID22040734
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Namemethyl 5-(4-nitrophenoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O5/c1-19-13(16)9-6-12(8-14-7-9)20-11-4-2-10(3-5-11)15(17)18/h2-8H,1H3
InChIKeyHTGMFZXESCUYDU-UHFFFAOYSA-N
XLogP2.57
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
[5-(4-nitrophenoxy)-3-pyridinyl]methanamine
CID 113469595
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
5-(3-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 63851888
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 5-(1,3-thiazol-5-yloxy)pyridine-3-carboxylate
CID 91807661
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
3-(4-nitrophenoxy)benzoate
CID 3680439
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate (CID 22040734) is methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate is COC(=O)c1cncc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate?
The InChIKey is HTGMFZXESCUYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-19-13(16)9-6-12(8-14-7-9)20-11-4-2-10(3-5-11)15(17)18/h2-8H,1H3.
What are the key properties of methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate?
methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate has a molecular weight of 274.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 22040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).