[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

C15H12FN3O5 — CID 7149076

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FN3O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8,17H2,(H,18,20)
InChIKeySJOHQFYJWTTYBK-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.11
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149076) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID7149076
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H12FN3O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8,17H2,(H,18,20)
InChIKeySJOHQFYJWTTYBK-UHFFFAOYSA-N
XLogP2.11
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 7149076) is [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is SJOHQFYJWTTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c16-9-1-3-10(4-2-9)18-14(20)8-24-15(21)12-6-5-11(19(22)23)7-13(12)17/h1-7H,8,17H2,(H,18,20).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 333.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).