2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid

C14H10BrNO5 — CID 82805071

IUPAC2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1Br
InChIInChI=1S/C14H10BrNO5/c15-12-4-2-1-3-9(12)8-21-13-7-10(16(19)20)5-6-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyNFFAIZRQUBLRMK-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.63
Rot. Bonds5

About 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid

2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid (PubChem CID 82805071) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
PubChem CID82805071
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1Br
InChIInChI=1S/C14H10BrNO5/c15-12-4-2-1-3-9(12)8-21-13-7-10(16(19)20)5-6-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyNFFAIZRQUBLRMK-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

2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
CID 78917092
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63075197
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid (CID 82805071) is 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid?
The InChIKey is NFFAIZRQUBLRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-12-4-2-1-3-9(12)8-21-13-7-10(16(19)20)5-6-11(13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid?
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic 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 2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 82805071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).