acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate

C11H9ClFNO5 — CID 54273590

IUPACacetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
SMILESCCc1c(Cl)c(F)cc(C(=O)OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO5/c1-3-6-9(12)8(13)4-7(10(6)14(17)18)11(16)19-5(2)15/h4H,3H2,1-2H3
InChIKeyRLVWAMDIMGJJCA-UHFFFAOYSA-N
MW289.65 g/mol
LogP2.65
Rot. Bonds3

About acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate

acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate (PubChem CID 54273590) has the molecular formula C11H9ClFNO5 and a molecular weight of 289.65 g/mol. Its IUPAC name is acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Nameacetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
PubChem CID54273590
Molecular FormulaC11H9ClFNO5
Molecular Weight289.65 g/mol
Exact Mass289.02
IUPAC Nameacetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate
SMILESCCc1c(Cl)c(F)cc(C(=O)OC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClFNO5/c1-3-6-9(12)8(13)4-7(10(6)14(17)18)11(16)19-5(2)15/h4H,3H2,1-2H3
InChIKeyRLVWAMDIMGJJCA-UHFFFAOYSA-N
XLogP2.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.65
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
propyl 4-chloro-2-ethyl-3-nitrobenzoate
CID 70403115
1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
CID 152935062
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516

Frequently Asked Questions

What is the IUPAC name of acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate?
The IUPAC name of acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate (CID 54273590) is acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate.
What is the SMILES notation for acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate?
The canonical SMILES for acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate is CCc1c(Cl)c(F)cc(C(=O)OC(C)=O)c1[N+](=O)[O-].
What is the InChIKey of acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate?
The InChIKey is RLVWAMDIMGJJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO5/c1-3-6-9(12)8(13)4-7(10(6)14(17)18)11(16)19-5(2)15/h4H,3H2,1-2H3.
What are the key properties of acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate?
acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate has a molecular weight of 289.65 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-chloro-3-ethyl-5-fluoro-2-nitrobenzoate is sourced from PubChem (CID 54273590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).