2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid

C9H8BrNO5 — CID 171008028

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

About 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid

2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid (PubChem CID 171008028) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
PubChem CID171008028
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc(Br)c([N+](=O)[O-])c(CC(=O)O)c1
InChIInChI=1S/C9H8BrNO5/c1-16-6-2-5(3-8(12)13)9(11(14)15)7(10)4-6/h2,4H,3H2,1H3,(H,12,13)
InChIKeyKMUQYIUBJKZKLY-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'}

Analyze 2-(3-bromo-5-methoxy-2-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

(3-bromo-5-methoxy-2-nitrophenyl)methanamine
CID 171018977
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
1,3,5-trimethoxy-2-nitrobenzene
CID 518903

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid (CID 171008028) is 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid is COc1cc(Br)c([N+](=O)[O-])c(CC(=O)O)c1.
What is the InChIKey of 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid?
The InChIKey is KMUQYIUBJKZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-16-6-2-5(3-8(12)13)9(11(14)15)7(10)4-6/h2,4H,3H2,1H3,(H,12,13).
What are the key properties of 2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid?
2-(3-bromo-5-methoxy-2-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-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 171008028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).