3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid

C14H10BrNO5 — CID 60711490

IUPAC3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrNO5/c15-11-3-1-2-9(6-11)8-21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyTWTPWYPXZPXGJL-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.63
Rot. Bonds5

About 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid

3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid (PubChem CID 60711490) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
PubChem CID60711490
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrNO5/c15-11-3-1-2-9(6-11)8-21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyTWTPWYPXZPXGJL-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-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid (CID 60711490) is 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid?
The InChIKey is TWTPWYPXZPXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-11-3-1-2-9(6-11)8-21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid?
3-[(3-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 3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 60711490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).