2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid

C9H8BrNO5 — CID 18913798

IUPAC2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(Br)C(=O)O
InChIInChI=1S/C9H8BrNO5/c1-16-7-3-2-5(11(14)15)4-6(7)8(10)9(12)13/h2-4,8H,1H3,(H,12,13)
InChIKeyUPBYJLRLNCRFGL-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.12
Rot. Bonds4

About 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid

2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid (PubChem CID 18913798) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
PubChem CID18913798
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(Br)C(=O)O
InChIInChI=1S/C9H8BrNO5/c1-16-7-3-2-5(11(14)15)4-6(7)8(10)9(12)13/h2-4,8H,1H3,(H,12,13)
InChIKeyUPBYJLRLNCRFGL-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
(2-methoxy-5-nitrophenyl)-propan-2-ylcarbamic acid
CID 57351837
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid?
The IUPAC name of 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid (CID 18913798) is 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid is COc1ccc([N+](=O)[O-])cc1C(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid?
The InChIKey is UPBYJLRLNCRFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-16-7-3-2-5(11(14)15)4-6(7)8(10)9(12)13/h2-4,8H,1H3,(H,12,13).
What are the key properties of 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid?
2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid has a molecular weight of 290.07 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid is sourced from PubChem (CID 18913798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).