4-(4-nitrobenzoyl)benzoate

C14H8NO5- — CID 6943506

IUPAC4-(4-nitrobenzoyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H9NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h1-8H,(H,17,18)/p-1
InChIKeyFGGHZEMNYJKTDV-UHFFFAOYSA-M
MW270.22 g/mol
LogP1.19
Rot. Bonds4

About 4-(4-nitrobenzoyl)benzoate

4-(4-nitrobenzoyl)benzoate (PubChem CID 6943506) has the molecular formula C14H8NO5- and a molecular weight of 270.22 g/mol. Its IUPAC name is 4-(4-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name4-(4-nitrobenzoyl)benzoate
PubChem CID6943506
Molecular FormulaC14H8NO5-
Molecular Weight270.22 g/mol
Exact Mass270.04
IUPAC Name4-(4-nitrobenzoyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H9NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h1-8H,(H,17,18)/p-1
InChIKeyFGGHZEMNYJKTDV-UHFFFAOYSA-M
XLogP1.19
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.19
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

4-nitrobenzoate;vanadium
CID 172712620
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
2-(4-nitrobenzoyl)terephthalate
CID 4534019
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
CID 15555294
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrobenzoyl)benzoate?
The IUPAC name of 4-(4-nitrobenzoyl)benzoate (CID 6943506) is 4-(4-nitrobenzoyl)benzoate.
What is the SMILES notation for 4-(4-nitrobenzoyl)benzoate?
The canonical SMILES for 4-(4-nitrobenzoyl)benzoate is O=C([O-])c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrobenzoyl)benzoate?
The InChIKey is FGGHZEMNYJKTDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h1-8H,(H,17,18)/p-1.
What are the key properties of 4-(4-nitrobenzoyl)benzoate?
4-(4-nitrobenzoyl)benzoate has a molecular weight of 270.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrobenzoyl)benzoate is sourced from PubChem (CID 6943506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).