methyl 4-(4-nitrobenzoyl)benzoate

C15H11NO5 — CID 596153

IUPACmethyl 4-(4-nitrobenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO5/c1-21-15(18)12-4-2-10(3-5-12)14(17)11-6-8-13(9-7-11)16(19)20/h2-9H,1H3
InChIKeyZJBHPLPTDLRKCU-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.61
Rot. Bonds4

About methyl 4-(4-nitrobenzoyl)benzoate

methyl 4-(4-nitrobenzoyl)benzoate (PubChem CID 596153) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 4-(4-nitrobenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-nitrobenzoyl)benzoate
PubChem CID596153
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Namemethyl 4-(4-nitrobenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11NO5/c1-21-15(18)12-4-2-10(3-5-12)14(17)11-6-8-13(9-7-11)16(19)20/h2-9H,1H3
InChIKeyZJBHPLPTDLRKCU-UHFFFAOYSA-N
XLogP2.61
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.61
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-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-(4-nitrobenzoyl)benzoate
CID 6943506
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
trimethylsilyl 4-nitrobenzoate
CID 12579305

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-nitrobenzoyl)benzoate?
The IUPAC name of methyl 4-(4-nitrobenzoyl)benzoate (CID 596153) is methyl 4-(4-nitrobenzoyl)benzoate.
What is the SMILES notation for methyl 4-(4-nitrobenzoyl)benzoate?
The canonical SMILES for methyl 4-(4-nitrobenzoyl)benzoate is COC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-(4-nitrobenzoyl)benzoate?
The InChIKey is ZJBHPLPTDLRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-21-15(18)12-4-2-10(3-5-12)14(17)11-6-8-13(9-7-11)16(19)20/h2-9H,1H3.
What are the key properties of methyl 4-(4-nitrobenzoyl)benzoate?
methyl 4-(4-nitrobenzoyl)benzoate has a molecular weight of 285.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-nitrobenzoyl)benzoate is sourced from PubChem (CID 596153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).