4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid

C14H10BrNO5 — CID 103588410

IUPAC4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(Br)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H10BrNO5/c15-11-5-12(16(19)20)7-13(6-11)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyKDGZQDAAGFJRRW-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.63
Rot. Bonds5

About 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid

4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid (PubChem CID 103588410) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
PubChem CID103588410
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(Br)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H10BrNO5/c15-11-5-12(16(19)20)7-13(6-11)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyKDGZQDAAGFJRRW-UHFFFAOYSA-N
XLogP3.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
5-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 103588395
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
CID 103588983
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-[(3-bromo-5-nitrophenoxy)methyl]furan-3-carbohydrazide
CID 103589511

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid (CID 103588410) is 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2cc(Br)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid?
The InChIKey is KDGZQDAAGFJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-11-5-12(16(19)20)7-13(6-11)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid?
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid has a molecular weight of 352.14 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid is sourced from PubChem (CID 103588410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).