methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole

C20H22N2O4 — CID 161014753

IUPACmethyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole
SMILESCOC(=O)c1ccccc1.COC(=O)c1cccnc1.Cn1cccc1
InChIInChI=1S/C8H8O2.C7H7NO2.C5H7N/c1-10-8(9)7-5-3-2-4-6-7;1-10-7(9)6-3-2-4-8-5-6;1-6-4-2-3-5-6/h2-6H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyTXOSHFHPVSRDHF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.37
Rot. Bonds2

About methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole

methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole (PubChem CID 161014753) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole.

Molecular Properties

Compound Namemethyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole
PubChem CID161014753
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole
SMILESCOC(=O)c1ccccc1.COC(=O)c1cccnc1.Cn1cccc1
InChIInChI=1S/C8H8O2.C7H7NO2.C5H7N/c1-10-8(9)7-5-3-2-4-6-7;1-10-7(9)6-3-2-4-8-5-6;1-6-4-2-3-5-6/h2-6H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyTXOSHFHPVSRDHF-UHFFFAOYSA-N
XLogP3.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(111C)methyl pyridine-3-carboxylate
CID 11309537
CID 22254315
CID 22254315
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
pyrrol-1-yl pyridine-3-carboxylate;hydrochloride
CID 174946460
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
2,5-dihydroxybenzoic acid;bis(methyl pyridine-3-carboxylate)
CID 139146294
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 3-bromo-1-methylindazole-6-carboxylate;methyl pyridine-3-carboxylate
CID 175951142
[2-(4-methoxycarbonylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088627
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556

Frequently Asked Questions

What is the IUPAC name of methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole?
The IUPAC name of methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole (CID 161014753) is methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole.
What is the SMILES notation for methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole?
The canonical SMILES for methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole is COC(=O)c1ccccc1.COC(=O)c1cccnc1.Cn1cccc1.
What is the InChIKey of methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole?
The InChIKey is TXOSHFHPVSRDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H7NO2.C5H7N/c1-10-8(9)7-5-3-2-4-6-7;1-10-7(9)6-3-2-4-8-5-6;1-6-4-2-3-5-6/h2-6H,1H3;2-5H,1H3;2-5H,1H3.
What are the key properties of methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole?
methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole has a molecular weight of 354.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole is sourced from PubChem (CID 161014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).