[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate

C15H12Br2N2O5 — CID 91189876

IUPAC[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O5/c1-2-14(20)23-9-5-10(16)15(11(17)6-9)24-8-3-4-12(18)13(7-8)19(21)22/h3-7H,2,18H2,1H3
InChIKeyAOGFAWWHAICXCQ-UHFFFAOYSA-N
MW460.08 g/mol
LogP4.81
Rot. Bonds5

About [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate

[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate (PubChem CID 91189876) has the molecular formula C15H12Br2N2O5 and a molecular weight of 460.08 g/mol. Its IUPAC name is [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate.

Molecular Properties

Compound Name[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
PubChem CID91189876
Molecular FormulaC15H12Br2N2O5
Molecular Weight460.08 g/mol
Exact Mass457.91
IUPAC Name[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O5/c1-2-14(20)23-9-5-10(16)15(11(17)6-9)24-8-3-4-12(18)13(7-8)19(21)22/h3-7H,2,18H2,1H3
InChIKeyAOGFAWWHAICXCQ-UHFFFAOYSA-N
XLogP4.81
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.08
LogP ≤ 54.81
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
methyl 2-[3,5-dibromo-4-[4-(2,2-dimethylpropanoylamino)-3-nitrophenoxy]phenoxy]acetate
CID 90755901
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
(4-amino-3-propanoylphenyl) propanoate
CID 54010386
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
CID 150639219
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate?
The IUPAC name of [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate (CID 91189876) is [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate.
What is the SMILES notation for [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate?
The canonical SMILES for [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate is CCC(=O)Oc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate?
The InChIKey is AOGFAWWHAICXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O5/c1-2-14(20)23-9-5-10(16)15(11(17)6-9)24-8-3-4-12(18)13(7-8)19(21)22/h3-7H,2,18H2,1H3.
What are the key properties of [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate?
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate has a molecular weight of 460.08 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate is sourced from PubChem (CID 91189876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).