[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate

C16H13FN2O5 — CID 4141908

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C16H13FN2O5/c1-10-6-7-11(19(22)23)8-14(10)18-15(20)9-24-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyCOZWNDFHDMZIIT-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.84
Rot. Bonds5

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 4141908) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID4141908
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1F
InChIInChI=1S/C16H13FN2O5/c1-10-6-7-11(19(22)23)8-14(10)18-15(20)9-24-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,18,20)
InChIKeyCOZWNDFHDMZIIT-UHFFFAOYSA-N
XLogP2.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.84
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-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate (CID 4141908) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1F.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is COZWNDFHDMZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-10-6-7-11(19(22)23)8-14(10)18-15(20)9-24-16(21)12-4-2-3-5-13(12)17/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 332.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 4141908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).