1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate

C15H11NO7 — CID 58003779

IUPAC1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11NO7/c1-22-14(18)9-6-10(8-12(17)7-9)15(19)23-13-4-2-11(3-5-13)16(20)21/h2-8,17H,1H3
InChIKeyXLHXYEZQCHBYQR-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.31
Rot. Bonds4

About 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate

1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 58003779) has the molecular formula C15H11NO7 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID58003779
Molecular FormulaC15H11NO7
Molecular Weight317.25 g/mol
Exact Mass317.05
IUPAC Name1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H11NO7/c1-22-14(18)9-6-10(8-12(17)7-9)15(19)23-13-4-2-11(3-5-13)16(20)21/h2-8,17H,1H3
InChIKeyXLHXYEZQCHBYQR-UHFFFAOYSA-N
XLogP2.31
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
methyl 5-(4-nitrophenoxy)pyridine-3-carboxylate
CID 22040734
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate (CID 58003779) is 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate is COC(=O)c1cc(O)cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is XLHXYEZQCHBYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO7/c1-22-14(18)9-6-10(8-12(17)7-9)15(19)23-13-4-2-11(3-5-13)16(20)21/h2-8,17H,1H3.
What are the key properties of 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate?
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 317.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 58003779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).