methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate

C15H12ClNO5 — CID 178095964

IUPACmethyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-9-7-12(22-11-5-3-10(16)4-6-11)8-13(15(18)21-2)14(9)17(19)20/h3-8H,1-2H3
InChIKeyNWZGEHUTSITAQB-UHFFFAOYSA-N
MW321.72 g/mol
LogP4.14
Rot. Bonds4

About methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate

methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate (PubChem CID 178095964) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
PubChem CID178095964
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Namemethyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO5/c1-9-7-12(22-11-5-3-10(16)4-6-11)8-13(15(18)21-2)14(9)17(19)20/h3-8H,1-2H3
InChIKeyNWZGEHUTSITAQB-UHFFFAOYSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 54.14
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 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate
CID 142588747
methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 70488428
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate?
The IUPAC name of methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate (CID 178095964) is methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc(Cl)cc2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate?
The InChIKey is NWZGEHUTSITAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-9-7-12(22-11-5-3-10(16)4-6-11)8-13(15(18)21-2)14(9)17(19)20/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate?
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate has a molecular weight of 321.72 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate is sourced from PubChem (CID 178095964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).