(4-acetylphenyl) 2-chloro-5-nitrobenzoate

C15H10ClNO5 — CID 775373

IUPAC(4-acetylphenyl) 2-chloro-5-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H10ClNO5/c1-9(18)10-2-5-12(6-3-10)22-15(19)13-8-11(17(20)21)4-7-14(13)16/h2-8H,1H3
InChIKeyLKNDRIVPQKWFRX-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.67
Rot. Bonds4

About (4-acetylphenyl) 2-chloro-5-nitrobenzoate

(4-acetylphenyl) 2-chloro-5-nitrobenzoate (PubChem CID 775373) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is (4-acetylphenyl) 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-chloro-5-nitrobenzoate
PubChem CID775373
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name(4-acetylphenyl) 2-chloro-5-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H10ClNO5/c1-9(18)10-2-5-12(6-3-10)22-15(19)13-8-11(17(20)21)4-7-14(13)16/h2-8H,1H3
InChIKeyLKNDRIVPQKWFRX-UHFFFAOYSA-N
XLogP3.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.67
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

1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2710036
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-chloro-5-nitrobenzoate?
The IUPAC name of (4-acetylphenyl) 2-chloro-5-nitrobenzoate (CID 775373) is (4-acetylphenyl) 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (4-acetylphenyl) 2-chloro-5-nitrobenzoate?
The canonical SMILES for (4-acetylphenyl) 2-chloro-5-nitrobenzoate is CC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (4-acetylphenyl) 2-chloro-5-nitrobenzoate?
The InChIKey is LKNDRIVPQKWFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c1-9(18)10-2-5-12(6-3-10)22-15(19)13-8-11(17(20)21)4-7-14(13)16/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) 2-chloro-5-nitrobenzoate?
(4-acetylphenyl) 2-chloro-5-nitrobenzoate has a molecular weight of 319.70 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).