[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C16H12ClFN2O5 — CID 2630965

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9-2-3-10(18)6-14(9)19-15(21)8-25-16(22)12-7-11(20(23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyDQHBOWAFEQRCMK-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.49
Rot. Bonds5

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2630965) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2630965
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9-2-3-10(18)6-14(9)19-15(21)8-25-16(22)12-7-11(20(23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyDQHBOWAFEQRCMK-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.49
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-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2630965) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is Cc1ccc(F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is DQHBOWAFEQRCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-9-2-3-10(18)6-14(9)19-15(21)8-25-16(22)12-7-11(20(23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 366.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2630965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).