2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid

C11H12ClNO5 — CID 77013358

IUPAC2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
SMILESCOc1cc(C=NOCC(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H12ClNO5/c1-16-9-4-7(3-8(12)11(9)17-2)5-13-18-6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyMAMWVACRPWWSOH-UHFFFAOYSA-N
MW273.67 g/mol
LogP1.79
Rot. Bonds6

About 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid

2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid (PubChem CID 77013358) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
PubChem CID77013358
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
SMILESCOc1cc(C=NOCC(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H12ClNO5/c1-16-9-4-7(3-8(12)11(9)17-2)5-13-18-6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyMAMWVACRPWWSOH-UHFFFAOYSA-N
XLogP1.79
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24608098
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7702948
N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide
CID 2440644
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(cyclohexylcarbamoyl)acetamide
CID 7702990
(Z)-1-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-chlorophenyl)methoxy]methanimine
CID 7702644
methyl 3-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4-methylbenzoate
CID 7702965
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid (CID 77013358) is 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid is COc1cc(C=NOCC(=O)O)cc(Cl)c1OC.
What is the InChIKey of 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid?
The InChIKey is MAMWVACRPWWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-16-9-4-7(3-8(12)11(9)17-2)5-13-18-6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid?
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid has a molecular weight of 273.67 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).