4-[(4-nitrobenzoyl)oxymethyl]benzoic acid

C15H11NO6 — CID 126210852

IUPAC4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO6/c17-14(18)11-3-1-10(2-4-11)9-22-15(19)12-5-7-13(8-6-12)16(20)21/h1-8H,9H2,(H,17,18)
InChIKeyCDFXVBAYGNGPDL-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.65
Rot. Bonds5

About 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid (PubChem CID 126210852) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
PubChem CID126210852
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO6/c17-14(18)11-3-1-10(2-4-11)9-22-15(19)12-5-7-13(8-6-12)16(20)21/h1-8H,9H2,(H,17,18)
InChIKeyCDFXVBAYGNGPDL-UHFFFAOYSA-N
XLogP2.65
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
4-methoxycarbonylbenzoic acid;methyl 4-[3-[(4-nitrophenyl)methoxy]-3-oxopropanoyl]benzoate
CID 161044982
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid (CID 126210852) is 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid?
The InChIKey is CDFXVBAYGNGPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c17-14(18)11-3-1-10(2-4-11)9-22-15(19)12-5-7-13(8-6-12)16(20)21/h1-8H,9H2,(H,17,18).
What are the key properties of 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid?
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid has a molecular weight of 301.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrobenzoyl)oxymethyl]benzoic acid is sourced from PubChem (CID 126210852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).