methyl 5-nitro-2-pyridin-3-ylbenzoate

C13H10N2O4 — CID 46317465

IUPACmethyl 5-nitro-2-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-c1cccnc1
InChIInChI=1S/C13H10N2O4/c1-19-13(16)12-7-10(15(17)18)4-5-11(12)9-3-2-6-14-8-9/h2-8H,1H3
InChIKeyWUAGSVQKHIVROL-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.44
Rot. Bonds3

About methyl 5-nitro-2-pyridin-3-ylbenzoate

methyl 5-nitro-2-pyridin-3-ylbenzoate (PubChem CID 46317465) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl 5-nitro-2-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-pyridin-3-ylbenzoate
PubChem CID46317465
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namemethyl 5-nitro-2-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-c1cccnc1
InChIInChI=1S/C13H10N2O4/c1-19-13(16)12-7-10(15(17)18)4-5-11(12)9-3-2-6-14-8-9/h2-8H,1H3
InChIKeyWUAGSVQKHIVROL-UHFFFAOYSA-N
XLogP2.44
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate
CID 167343170
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
CID 39009082
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-pyridin-3-ylbenzoate?
The IUPAC name of methyl 5-nitro-2-pyridin-3-ylbenzoate (CID 46317465) is methyl 5-nitro-2-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 5-nitro-2-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 5-nitro-2-pyridin-3-ylbenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1-c1cccnc1.
What is the InChIKey of methyl 5-nitro-2-pyridin-3-ylbenzoate?
The InChIKey is WUAGSVQKHIVROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-19-13(16)12-7-10(15(17)18)4-5-11(12)9-3-2-6-14-8-9/h2-8H,1H3.
What are the key properties of methyl 5-nitro-2-pyridin-3-ylbenzoate?
methyl 5-nitro-2-pyridin-3-ylbenzoate has a molecular weight of 258.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-pyridin-3-ylbenzoate is sourced from PubChem (CID 46317465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).