[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate

C14H12ClN3O3 — CID 3821505

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-5-12(6-4-11)20-9-13(19)21-18-14(16)10-2-1-7-17-8-10/h1-8H,9H2,(H2,16,18)
InChIKeyPVXHITPRISSVQK-UHFFFAOYSA-N
MW305.72 g/mol
LogP1.98
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate

[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate (PubChem CID 3821505) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
PubChem CID3821505
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
SMILESNC(=NOC(=O)COc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-5-12(6-4-11)20-9-13(19)21-18-14(16)10-2-1-7-17-8-10/h1-8H,9H2,(H2,16,18)
InChIKeyPVXHITPRISSVQK-UHFFFAOYSA-N
XLogP1.98
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
2-(4-chlorophenoxy)-1-pyridin-3-ylethanone
CID 86157573
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323
[(E)-1-phenylethylideneamino] 2-(4-chlorophenoxy)acetate
CID 6149846
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-bromo-2,5-dimethylphenoxy)acetate
CID 2233364
2-(4-chlorophenoxy)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 4047158

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate (CID 3821505) is [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate is NC(=NOC(=O)COc1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate?
The InChIKey is PVXHITPRISSVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-11-3-5-12(6-4-11)20-9-13(19)21-18-14(16)10-2-1-7-17-8-10/h1-8H,9H2,(H2,16,18).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate has a molecular weight of 305.72 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 3821505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).