2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid

C14H10BrNO5 — CID 61398093

IUPAC2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10BrNO5/c15-10-4-5-13(12(8-10)16(19)20)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyLZFQYGKEECRXIU-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.78
Rot. Bonds5

About 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid

2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid (PubChem CID 61398093) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
PubChem CID61398093
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10BrNO5/c15-10-4-5-13(12(8-10)16(19)20)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyLZFQYGKEECRXIU-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
CID 44610508
2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
CID 44610512
4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol
CID 66808576
[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid (CID 61398093) is 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid?
The InChIKey is LZFQYGKEECRXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-10-4-5-13(12(8-10)16(19)20)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid?
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid has a molecular weight of 352.14 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid is sourced from PubChem (CID 61398093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).