[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate

C20H14Br2N2O5 — CID 126177867

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1Br
InChIInChI=1S/C20H14Br2N2O5/c21-17-9-13(10-18(22)19(17)23)20(25)28-11-12-2-1-3-16(8-12)29-15-6-4-14(5-7-15)24(26)27/h1-10H,11,23H2
InChIKeyALDCSXKZIJPWFV-UHFFFAOYSA-N
MW522.15 g/mol
LogP5.85
Rot. Bonds6

About [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate

[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate (PubChem CID 126177867) has the molecular formula C20H14Br2N2O5 and a molecular weight of 522.15 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
PubChem CID126177867
Molecular FormulaC20H14Br2N2O5
Molecular Weight522.15 g/mol
Exact Mass519.93
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1Br
InChIInChI=1S/C20H14Br2N2O5/c21-17-9-13(10-18(22)19(17)23)20(25)28-11-12-2-1-3-16(8-12)29-15-6-4-14(5-7-15)24(26)27/h1-10H,11,23H2
InChIKeyALDCSXKZIJPWFV-UHFFFAOYSA-N
XLogP5.85
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.15
LogP ≤ 55.85
H-Bond Donors ≤ 51
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

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
[3-(4-nitrophenoxy)phenyl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 126183872
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate (CID 126177867) is [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate is Nc1c(Br)cc(C(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1Br.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate?
The InChIKey is ALDCSXKZIJPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2O5/c21-17-9-13(10-18(22)19(17)23)20(25)28-11-12-2-1-3-16(8-12)29-15-6-4-14(5-7-15)24(26)27/h1-10H,11,23H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate?
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate has a molecular weight of 522.15 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate is sourced from PubChem (CID 126177867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).