[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate

C15H10ClFN2O5 — CID 7483993

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClFN2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-12-6-5-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyBRMHXENFSIHTGY-UHFFFAOYSA-N
MW352.71 g/mol
LogP3.18
Rot. Bonds5

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 7483993) has the molecular formula C15H10ClFN2O5 and a molecular weight of 352.71 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
PubChem CID7483993
Molecular FormulaC15H10ClFN2O5
Molecular Weight352.71 g/mol
Exact Mass352.03
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClFN2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-12-6-5-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyBRMHXENFSIHTGY-UHFFFAOYSA-N
XLogP3.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate (CID 7483993) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is BRMHXENFSIHTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O5/c16-10-3-1-9(2-4-10)15(21)24-8-14(20)18-12-6-5-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 352.71 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 7483993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).