methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate

C10H10BrNO3 — CID 52911220

IUPACmethyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
SMILESCOC(=O)c1cc(/C(C)=N/O)ccc1Br
InChIInChI=1S/C10H10BrNO3/c1-6(12-14)7-3-4-9(11)8(5-7)10(13)15-2/h3-5,14H,1-2H3/b12-6+
InChIKeyWSJSKOYCNUEGNJ-WUXMJOGZSA-N
MW272.10 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate

methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate (PubChem CID 52911220) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
PubChem CID52911220
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Namemethyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
SMILESCOC(=O)c1cc(/C(C)=N/O)ccc1Br
InChIInChI=1S/C10H10BrNO3/c1-6(12-14)7-3-4-9(11)8(5-7)10(13)15-2/h3-5,14H,1-2H3/b12-6+
InChIKeyWSJSKOYCNUEGNJ-WUXMJOGZSA-N
XLogP2.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
2,5-dibromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 114373061
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
CID 161062378
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
3-bromo-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
CID 87388247
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
CID 170794940
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate (CID 52911220) is methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate is COC(=O)c1cc(/C(C)=N/O)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate?
The InChIKey is WSJSKOYCNUEGNJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6(12-14)7-3-4-9(11)8(5-7)10(13)15-2/h3-5,14H,1-2H3/b12-6+.
What are the key properties of methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate?
methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate has a molecular weight of 272.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 52911220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).