(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate

C11H12ClNO3 — CID 88596489

IUPAC(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
SMILESCC(C)=NOC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-8(2)13-16-11(14)7-15-10-5-3-4-9(12)6-10/h3-6H,7H2,1-2H3
InChIKeyMJJIMWKFODEKMR-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.66
Rot. Bonds4

About (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate

(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate (PubChem CID 88596489) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
PubChem CID88596489
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate
SMILESCC(C)=NOC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO3/c1-8(2)13-16-11(14)7-15-10-5-3-4-9(12)6-10/h3-6H,7H2,1-2H3
InChIKeyMJJIMWKFODEKMR-UHFFFAOYSA-N
XLogP2.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 4994307
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
[(E)-1-phenylethylideneamino] 2-(4-chlorophenoxy)acetate
CID 6149846
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
2-(3-chlorophenoxy)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6920998

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate?
The IUPAC name of (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate (CID 88596489) is (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate?
The canonical SMILES for (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate is CC(C)=NOC(=O)COc1cccc(Cl)c1.
What is the InChIKey of (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate?
The InChIKey is MJJIMWKFODEKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-8(2)13-16-11(14)7-15-10-5-3-4-9(12)6-10/h3-6H,7H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate?
(propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate has a molecular weight of 241.67 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 88596489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).