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

C15H10ClNO5 — CID 8840189

IUPAC(3-acetylphenyl) 2-chloro-4-nitrobenzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H10ClNO5/c1-9(18)10-3-2-4-12(7-10)22-15(19)13-6-5-11(17(20)21)8-14(13)16/h2-8H,1H3
InChIKeyYGKBNPYDAHEFMB-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.67
Rot. Bonds4

About (3-acetylphenyl) 2-chloro-4-nitrobenzoate

(3-acetylphenyl) 2-chloro-4-nitrobenzoate (PubChem CID 8840189) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is (3-acetylphenyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(3-acetylphenyl) 2-chloro-4-nitrobenzoate
PubChem CID8840189
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name(3-acetylphenyl) 2-chloro-4-nitrobenzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H10ClNO5/c1-9(18)10-3-2-4-12(7-10)22-15(19)13-6-5-11(17(20)21)8-14(13)16/h2-8H,1H3
InChIKeyYGKBNPYDAHEFMB-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

(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
CID 1313872
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(3-acetylphenyl) carbonochloridate
CID 13097700
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (3-acetylphenyl) 2-chloro-4-nitrobenzoate (CID 8840189) is (3-acetylphenyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (3-acetylphenyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (3-acetylphenyl) 2-chloro-4-nitrobenzoate is CC(=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of (3-acetylphenyl) 2-chloro-4-nitrobenzoate?
The InChIKey is YGKBNPYDAHEFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c1-9(18)10-3-2-4-12(7-10)22-15(19)13-6-5-11(17(20)21)8-14(13)16/h2-8H,1H3.
What are the key properties of (3-acetylphenyl) 2-chloro-4-nitrobenzoate?
(3-acetylphenyl) 2-chloro-4-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 (3-acetylphenyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 8840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).