methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate

C15H11NO6 — CID 122358592

IUPACmethyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(O)c(C=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c1-22-15(19)11-5-10(6-13(7-11)16(20)21)9-2-3-14(18)12(4-9)8-17/h2-8,18H,1H3
InChIKeyGEFIMKWNHPEXAO-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate

methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate (PubChem CID 122358592) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
PubChem CID122358592
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Namemethyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(O)c(C=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c1-22-15(19)11-5-10(6-13(7-11)16(20)21)9-2-3-14(18)12(4-9)8-17/h2-8,18H,1H3
InChIKeyGEFIMKWNHPEXAO-UHFFFAOYSA-N
XLogP2.57
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
5-(3-acetylphenyl)-2-hydroxybenzaldehyde
CID 53220389

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate (CID 122358592) is methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate is COC(=O)c1cc(-c2ccc(O)c(C=O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate?
The InChIKey is GEFIMKWNHPEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c1-22-15(19)11-5-10(6-13(7-11)16(20)21)9-2-3-14(18)12(4-9)8-17/h2-8,18H,1H3.
What are the key properties of methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate?
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate has a molecular weight of 301.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate is sourced from PubChem (CID 122358592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).