2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid

C11H12ClNO3 — CID 53394940

IUPAC2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
SMILESCCON=C(C(=O)O)c1ccccc1CCl
InChIInChI=1S/C11H12ClNO3/c1-2-16-13-10(11(14)15)9-6-4-3-5-8(9)7-12/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyUGKYJHSPZNOBQL-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid

2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid (PubChem CID 53394940) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
PubChem CID53394940
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
SMILESCCON=C(C(=O)O)c1ccccc1CCl
InChIInChI=1S/C11H12ClNO3/c1-2-16-13-10(11(14)15)9-6-4-3-5-8(9)7-12/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyUGKYJHSPZNOBQL-UHFFFAOYSA-N
XLogP2.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
2-ethoxyimino-2-[2-(phenoxymethyl)phenyl]acetyl chloride
CID 54129940
2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 173109670
(1Z)-1-[2-(chloromethyl)phenyl]-1-methoxyiminopropan-2-one
CID 90868224
(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 172967263
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate
CID 142629069
(2Z)-2-ethoxyimino-2-phenylacetamide
CID 6063894
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633
(2E)-2-ethoxyimino-2-(2-methylphenyl)acetamide
CID 155375401
(2Z)-2-ethoxyimino-2-(2-methylphenyl)acetamide
CID 155375402
methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
CID 143380494

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid?
The IUPAC name of 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid (CID 53394940) is 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid?
The canonical SMILES for 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid is CCON=C(C(=O)O)c1ccccc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid?
The InChIKey is UGKYJHSPZNOBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-16-13-10(11(14)15)9-6-4-3-5-8(9)7-12/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid?
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid has a molecular weight of 241.67 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid is sourced from PubChem (CID 53394940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).