methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate

C12H14ClNO3 — CID 143380494

IUPACmethyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
SMILESCO/N=C(/CC(=O)OC)c1ccccc1CCl
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)7-11(14-17-2)10-6-4-3-5-9(10)8-13/h3-6H,7-8H2,1-2H3/b14-11-
InChIKeyBYVKJMJHMJNOSF-KAMYIIQDSA-N
MW255.70 g/mol
LogP2.34
Rot. Bonds5

About methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate

methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate (PubChem CID 143380494) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
PubChem CID143380494
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
SMILESCO/N=C(/CC(=O)OC)c1ccccc1CCl
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)7-11(14-17-2)10-6-4-3-5-9(10)8-13/h3-6H,7-8H2,1-2H3/b14-11-
InChIKeyBYVKJMJHMJNOSF-KAMYIIQDSA-N
XLogP2.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.34
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 (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
CID 90868224
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
CID 14697243
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
phenyl 2-(chloromethyl)benzoate
CID 19609280
1-(chloromethyl)-2-ethylbenzene
CID 524243

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate?
The IUPAC name of methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate (CID 143380494) is methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate.
What is the SMILES notation for methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate?
The canonical SMILES for methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate is CO/N=C(/CC(=O)OC)c1ccccc1CCl.
What is the InChIKey of methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate?
The InChIKey is BYVKJMJHMJNOSF-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-12(15)7-11(14-17-2)10-6-4-3-5-9(10)8-13/h3-6H,7-8H2,1-2H3/b14-11-.
What are the key properties of methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate?
methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate has a molecular weight of 255.70 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate is sourced from PubChem (CID 143380494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).