(3-acetylphenyl) 3-nitrobenzoate

C15H11NO5 — CID 785188

IUPAC(3-acetylphenyl) 3-nitrobenzoate
SMILESCC(=O)c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11NO5/c1-10(17)11-4-3-7-14(9-11)21-15(18)12-5-2-6-13(8-12)16(19)20/h2-9H,1H3
InChIKeyFMZKCYJBIXDXGZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.02
Rot. Bonds4

About (3-acetylphenyl) 3-nitrobenzoate

(3-acetylphenyl) 3-nitrobenzoate (PubChem CID 785188) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3-acetylphenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(3-acetylphenyl) 3-nitrobenzoate
PubChem CID785188
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name(3-acetylphenyl) 3-nitrobenzoate
SMILESCC(=O)c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11NO5/c1-10(17)11-4-3-7-14(9-11)21-15(18)12-5-2-6-13(8-12)16(19)20/h2-9H,1H3
InChIKeyFMZKCYJBIXDXGZ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
naphthalen-2-yl 3-nitrobenzoate
CID 591453
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 3-nitrobenzoate?
The IUPAC name of (3-acetylphenyl) 3-nitrobenzoate (CID 785188) is (3-acetylphenyl) 3-nitrobenzoate.
What is the SMILES notation for (3-acetylphenyl) 3-nitrobenzoate?
The canonical SMILES for (3-acetylphenyl) 3-nitrobenzoate is CC(=O)c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-acetylphenyl) 3-nitrobenzoate?
The InChIKey is FMZKCYJBIXDXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-10(17)11-4-3-7-14(9-11)21-15(18)12-5-2-6-13(8-12)16(19)20/h2-9H,1H3.
What are the key properties of (3-acetylphenyl) 3-nitrobenzoate?
(3-acetylphenyl) 3-nitrobenzoate has a molecular weight of 285.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 3-nitrobenzoate is sourced from PubChem (CID 785188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).