methyl 2-methoxy-5-(4-nitrophenyl)benzoate

C15H13NO5 — CID 69207939

IUPACmethyl 2-methoxy-5-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C15H13NO5/c1-20-14-8-5-11(9-13(14)15(17)21-2)10-3-6-12(7-4-10)16(18)19/h3-9H,1-2H3
InChIKeyLGXRYXKENWCZLW-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-methoxy-5-(4-nitrophenyl)benzoate

methyl 2-methoxy-5-(4-nitrophenyl)benzoate (PubChem CID 69207939) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 2-methoxy-5-(4-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-(4-nitrophenyl)benzoate
PubChem CID69207939
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-methoxy-5-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C15H13NO5/c1-20-14-8-5-11(9-13(14)15(17)21-2)10-3-6-12(7-4-10)16(18)19/h3-9H,1-2H3
InChIKeyLGXRYXKENWCZLW-UHFFFAOYSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.06
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-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 6,7-dimethoxy-2-(4-nitrophenyl)quinoline-3-carboxylate
CID 5329284
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-(4-nitrophenyl)benzoate?
The IUPAC name of methyl 2-methoxy-5-(4-nitrophenyl)benzoate (CID 69207939) is methyl 2-methoxy-5-(4-nitrophenyl)benzoate.
What is the SMILES notation for methyl 2-methoxy-5-(4-nitrophenyl)benzoate?
The canonical SMILES for methyl 2-methoxy-5-(4-nitrophenyl)benzoate is COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-(4-nitrophenyl)benzoate?
The InChIKey is LGXRYXKENWCZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-14-8-5-11(9-13(14)15(17)21-2)10-3-6-12(7-4-10)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 2-methoxy-5-(4-nitrophenyl)benzoate?
methyl 2-methoxy-5-(4-nitrophenyl)benzoate has a molecular weight of 287.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-(4-nitrophenyl)benzoate is sourced from PubChem (CID 69207939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).