[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C15H11ClFN3O5 — CID 7781603

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFN3O5/c16-10-6-9(2-3-11(10)17)19-14(21)7-25-15(22)8-1-4-12(18)13(5-8)20(23)24/h1-6H,7,18H2,(H,19,21)
InChIKeyXIMKFCSPDZQQQT-UHFFFAOYSA-N
MW367.72 g/mol
LogP2.77
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781603) has the molecular formula C15H11ClFN3O5 and a molecular weight of 367.72 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781603
Molecular FormulaC15H11ClFN3O5
Molecular Weight367.72 g/mol
Exact Mass367.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFN3O5/c16-10-6-9(2-3-11(10)17)19-14(21)7-25-15(22)8-1-4-12(18)13(5-8)20(23)24/h1-6H,7,18H2,(H,19,21)
InChIKeyXIMKFCSPDZQQQT-UHFFFAOYSA-N
XLogP2.77
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 52.77
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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781603) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is XIMKFCSPDZQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O5/c16-10-6-9(2-3-11(10)17)19-14(21)7-25-15(22)8-1-4-12(18)13(5-8)20(23)24/h1-6H,7,18H2,(H,19,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 367.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).