[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C16H13BrN2O6 — CID 7770703

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Br
InChIInChI=1S/C16H13BrN2O6/c17-13-3-1-2-4-14(13)18-15(20)9-25-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyORGXQASRAWQHFH-UHFFFAOYSA-N
MW409.19 g/mol
LogP2.92
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770703) has the molecular formula C16H13BrN2O6 and a molecular weight of 409.19 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770703
Molecular FormulaC16H13BrN2O6
Molecular Weight409.19 g/mol
Exact Mass408.00
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Br
InChIInChI=1S/C16H13BrN2O6/c17-13-3-1-2-4-14(13)18-15(20)9-25-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyORGXQASRAWQHFH-UHFFFAOYSA-N
XLogP2.92
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 717631
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16512082
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 35975273
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594788
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 7770703) is [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is O=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is ORGXQASRAWQHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O6/c17-13-3-1-2-4-14(13)18-15(20)9-25-16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,18,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 409.19 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).