methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate

C14H12N2O4 — CID 115512519

IUPACmethyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccncc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-8-15-4-3-13(9)10-5-11(14(17)20-2)7-12(6-10)16(18)19/h3-8H,1-2H3
InChIKeyQWKDAKYOFGIUCC-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.75
Rot. Bonds3

About methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate

methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate (PubChem CID 115512519) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
PubChem CID115512519
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccncc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-8-15-4-3-13(9)10-5-11(14(17)20-2)7-12(6-10)16(18)19/h3-8H,1-2H3
InChIKeyQWKDAKYOFGIUCC-UHFFFAOYSA-N
XLogP2.75
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.75
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 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
CID 113447379
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-[(4-amino-3-pyridinyl)sulfanylmethyl]-5-nitrobenzoate
CID 143409889
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate (CID 115512519) is methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate is COC(=O)c1cc(-c2ccncc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate?
The InChIKey is QWKDAKYOFGIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-8-15-4-3-13(9)10-5-11(14(17)20-2)7-12(6-10)16(18)19/h3-8H,1-2H3.
What are the key properties of methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate?
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate has a molecular weight of 272.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate is sourced from PubChem (CID 115512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).