2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid

C9H8BrNO5 — CID 171007604

IUPAC2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
SMILESCOc1cc(Br)c(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyAYMJUOUDBNXXOD-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.99
Rot. Bonds4

About 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid

2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid (PubChem CID 171007604) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
PubChem CID171007604
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
SMILESCOc1cc(Br)c(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyAYMJUOUDBNXXOD-UHFFFAOYSA-N
XLogP1.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.99
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-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
CID 82111154
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
1-(2-bromo-4,6-dinitrophenyl)butan-2-one
CID 130406359
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid?
The IUPAC name of 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid (CID 171007604) is 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid is COc1cc(Br)c(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid?
The InChIKey is AYMJUOUDBNXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid?
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid has a molecular weight of 290.07 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid is sourced from PubChem (CID 171007604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).