methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate

C12H13BrClNO3 — CID 174340395

IUPACmethyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1cccc(Cl)c1CCBr
InChIInChI=1S/C12H13BrClNO3/c1-17-12(16)11(15-18-2)9-4-3-5-10(14)8(9)6-7-13/h3-5H,6-7H2,1-2H3
InChIKeyQRVQGCRHDOCDGH-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate

methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate (PubChem CID 174340395) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
PubChem CID174340395
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Namemethyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1cccc(Cl)c1CCBr
InChIInChI=1S/C12H13BrClNO3/c1-17-12(16)11(15-18-2)9-4-3-5-10(14)8(9)6-7-13/h3-5H,6-7H2,1-2H3
InChIKeyQRVQGCRHDOCDGH-UHFFFAOYSA-N
XLogP2.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532834
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl (2E)-2-[2-(bromomethyl)-3-pyridinyl]-2-methoxyiminoacetate
CID 10979045
methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 169285741
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
CID 139676402
methyl 2-[2-[3-(bromomethyl)phenoxy]phenyl]-2-methoxyiminoacetate
CID 54084630
2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
CID 150657532
methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
CID 54460534
methyl (2E)-2-methoxyimino-2-[2-[(E)-N-[(2E)-2-methoxyiminopentan-3-yl]oxy-C-methylcarbonimidoyl]phenyl]acetate
CID 59885034
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
CID 10891589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate (CID 174340395) is methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate is CON=C(C(=O)OC)c1cccc(Cl)c1CCBr.
What is the InChIKey of methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate?
The InChIKey is QRVQGCRHDOCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-17-12(16)11(15-18-2)9-4-3-5-10(14)8(9)6-7-13/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate?
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate has a molecular weight of 334.60 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 174340395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).