(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one

C11H12ClNO2 — CID 90868224

IUPAC(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
SMILESCO/N=C(\C(C)=O)c1ccccc1CCl
InChIInChI=1S/C11H12ClNO2/c1-8(14)11(13-15-2)10-6-4-3-5-9(10)7-12/h3-6H,7H2,1-2H3/b13-11+
InChIKeyRBOKTXUJAZYSIV-ACCUITESSA-N
MW225.68 g/mol
LogP2.36
Rot. Bonds4

About (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one

(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one (PubChem CID 90868224) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one.

Molecular Properties

Compound Name(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
PubChem CID90868224
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
SMILESCO/N=C(\C(C)=O)c1ccccc1CCl
InChIInChI=1S/C11H12ClNO2/c1-8(14)11(13-15-2)10-6-4-3-5-9(10)7-12/h3-6H,7H2,1-2H3/b13-11+
InChIKeyRBOKTXUJAZYSIV-ACCUITESSA-N
XLogP2.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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
methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
CID 143380494
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
methyl 2-[2-(chloromethyl)phenyl]-2-oxoacetate
CID 14697243
(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
(2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 15300766
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
CID 10891589

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one?
The IUPAC name of (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one (CID 90868224) is (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one.
What is the SMILES notation for (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one?
The canonical SMILES for (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one is CO/N=C(\C(C)=O)c1ccccc1CCl.
What is the InChIKey of (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one?
The InChIKey is RBOKTXUJAZYSIV-ACCUITESSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8(14)11(13-15-2)10-6-4-3-5-9(10)7-12/h3-6H,7H2,1-2H3/b13-11+.
What are the key properties of (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one?
(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one has a molecular weight of 225.68 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one is sourced from PubChem (CID 90868224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).