[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium

C9H10BrNO3 — CID 140906476

IUPAC[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
SMILESCOC(=O)Cc1ccc(Br)cc1[NH2+][O-]
InChIInChI=1S/C9H10BrNO3/c1-14-9(12)4-6-2-3-7(10)5-8(6)11-13/h2-3,5H,4,11H2,1H3
InChIKeyIDNAVUFITHLTNQ-UHFFFAOYSA-N
MW260.09 g/mol
LogP0.86
Rot. Bonds3

About [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium

[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium (PubChem CID 140906476) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium.

Molecular Properties

Compound Name[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
PubChem CID140906476
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
SMILESCOC(=O)Cc1ccc(Br)cc1[NH2+][O-]
InChIInChI=1S/C9H10BrNO3/c1-14-9(12)4-6-2-3-7(10)5-8(6)11-13/h2-3,5H,4,11H2,1H3
InChIKeyIDNAVUFITHLTNQ-UHFFFAOYSA-N
XLogP0.86
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium 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

methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 2-(7-bromo-2-oxo-1H-quinolin-3-yl)acetate
CID 68757437
methyl 2-(6-bromo-2-methoxy-3-pyridinyl)acetate
CID 133098116
methyl 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium?
The IUPAC name of [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium (CID 140906476) is [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium.
What is the SMILES notation for [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium?
The canonical SMILES for [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium is COC(=O)Cc1ccc(Br)cc1[NH2+][O-].
What is the InChIKey of [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium?
The InChIKey is IDNAVUFITHLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-14-9(12)4-6-2-3-7(10)5-8(6)11-13/h2-3,5H,4,11H2,1H3.
What are the key properties of [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium?
[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium has a molecular weight of 260.09 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium is sourced from PubChem (CID 140906476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).