3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid

C14H10BrNO5 — CID 103009549

IUPAC3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C14H10BrNO5/c15-12-5-4-11(16(19)20)7-13(12)21-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLHHVZCYNAAZAIL-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.63
Rot. Bonds5

About 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid

3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid (PubChem CID 103009549) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
PubChem CID103009549
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C14H10BrNO5/c15-12-5-4-11(16(19)20)7-13(12)21-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyLHHVZCYNAAZAIL-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

3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
CID 103009681
3-[(2-chloro-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 52688047
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid (CID 103009549) is 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid is O=C(O)c1cccc(COc2cc([N+](=O)[O-])ccc2Br)c1.
What is the InChIKey of 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid?
The InChIKey is LHHVZCYNAAZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-12-5-4-11(16(19)20)7-13(12)21-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid?
3-[(2-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 3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid is sourced from PubChem (CID 103009549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).