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

C14H12ClN3O2 — CID 2870856

IUPAC[[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate
SMILESNC(=NOC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C14H12ClN3O2/c15-11-6-4-10(5-7-11)9-13(19)20-18-14(16)12-3-1-2-8-17-12/h1-8H,9H2,(H2,16,18)
InChIKeyCBQHRZBYQRVNES-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.14
Rot. Bonds4

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

[[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate (PubChem CID 2870856) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate
PubChem CID2870856
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name[[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate
SMILESNC(=NOC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C14H12ClN3O2/c15-11-6-4-10(5-7-11)9-13(19)20-18-14(16)12-3-1-2-8-17-12/h1-8H,9H2,(H2,16,18)
InChIKeyCBQHRZBYQRVNES-UHFFFAOYSA-N
XLogP2.14
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate?
The IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate (CID 2870856) is [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate is NC(=NOC(=O)Cc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate?
The InChIKey is CBQHRZBYQRVNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-11-6-4-10(5-7-11)9-13(19)20-18-14(16)12-3-1-2-8-17-12/h1-8H,9H2,(H2,16,18).
What are the key properties of [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate?
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate has a molecular weight of 289.72 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-2-yl)methylidene]amino] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 2870856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).