(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate

C15H12N2O7 — CID 19181372

IUPAC(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
SMILESCOc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O7/c1-9-13(16(19)20)7-10(8-14(9)17(21)22)15(18)24-12-5-3-11(23-2)4-6-12/h3-8H,1-2H3
InChIKeyIFDVKVBTLHNHGY-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.04
Rot. Bonds5

About (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate

(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate (PubChem CID 19181372) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
PubChem CID19181372
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
SMILESCOc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O7/c1-9-13(16(19)20)7-10(8-14(9)17(21)22)15(18)24-12-5-3-11(23-2)4-6-12/h3-8H,1-2H3
InChIKeyIFDVKVBTLHNHGY-UHFFFAOYSA-N
XLogP3.04
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19174947
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 4-methoxy-3-nitrobenzoate
CID 3971846

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate?
The IUPAC name of (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate (CID 19181372) is (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate is COc1ccc(OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate?
The InChIKey is IFDVKVBTLHNHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-9-13(16(19)20)7-10(8-14(9)17(21)22)15(18)24-12-5-3-11(23-2)4-6-12/h3-8H,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate?
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate has a molecular weight of 332.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate is sourced from PubChem (CID 19181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).