3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

C16H12BrNO7 — CID 54854248

IUPAC3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H12BrNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(15(19)20)8-13(14)17/h2-9H,1H3,(H,19,20)
InChIKeyDEOYFTQULNNKHX-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.43
Rot. Bonds6

About 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (PubChem CID 54854248) has the molecular formula C16H12BrNO7 and a molecular weight of 410.18 g/mol. Its IUPAC name is 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
PubChem CID54854248
Molecular FormulaC16H12BrNO7
Molecular Weight410.18 g/mol
Exact Mass408.98
IUPAC Name3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H12BrNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(15(19)20)8-13(14)17/h2-9H,1H3,(H,19,20)
InChIKeyDEOYFTQULNNKHX-UHFFFAOYSA-N
XLogP3.43
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.43
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951428
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(2-methoxy-5-nitrophenyl)methyl 2-(4-bromophenoxy)propanoate
CID 55309435
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (CID 54854248) is 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The InChIKey is DEOYFTQULNNKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO7/c1-9(24-12-5-3-11(4-6-12)18(22)23)16(21)25-14-7-2-10(15(19)20)8-13(14)17/h2-9H,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid has a molecular weight of 410.18 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is sourced from PubChem (CID 54854248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).