(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate

C15H10Br2N2O7 — CID 624014

IUPAC(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1cc(Br)c(O)c(Br)c1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br2N2O7/c16-10-5-8(6-11(17)15(10)21)1-4-14(20)26-13-3-2-9(18(22)23)7-12(13)19(24)25/h2-3,5-7,21H,1,4H2
InChIKeyIJSXWJBHIMTLMZ-UHFFFAOYSA-N
MW490.06 g/mol
LogP4.27
Rot. Bonds6

About (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate

(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate (PubChem CID 624014) has the molecular formula C15H10Br2N2O7 and a molecular weight of 490.06 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
PubChem CID624014
Molecular FormulaC15H10Br2N2O7
Molecular Weight490.06 g/mol
Exact Mass487.89
IUPAC Name(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1cc(Br)c(O)c(Br)c1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br2N2O7/c16-10-5-8(6-11(17)15(10)21)1-4-14(20)26-13-3-2-9(18(22)23)7-12(13)19(24)25/h2-3,5-7,21H,1,4H2
InChIKeyIJSXWJBHIMTLMZ-UHFFFAOYSA-N
XLogP4.27
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The IUPAC name of (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate (CID 624014) is (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The canonical SMILES for (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate is O=C(CCc1cc(Br)c(O)c(Br)c1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The InChIKey is IJSXWJBHIMTLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O7/c16-10-5-8(6-11(17)15(10)21)1-4-14(20)26-13-3-2-9(18(22)23)7-12(13)19(24)25/h2-3,5-7,21H,1,4H2.
What are the key properties of (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
(2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate has a molecular weight of 490.06 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 3-(3,5-dibromo-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 624014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).