[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate

C8H8ClN3O2 — CID 88937741

IUPAC[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
SMILESN/C(=N\OC(=O)CCl)c1ccccn1
InChIInChI=1S/C8H8ClN3O2/c9-5-7(13)14-12-8(10)6-3-1-2-4-11-6/h1-4H,5H2,(H2,10,12)
InChIKeyIYWFQXQWPWQRGT-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.48
Rot. Bonds3

About [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate

[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate (PubChem CID 88937741) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
PubChem CID88937741
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
SMILESN/C(=N\OC(=O)CCl)c1ccccn1
InChIInChI=1S/C8H8ClN3O2/c9-5-7(13)14-12-8(10)6-3-1-2-4-11-6/h1-4H,5H2,(H2,10,12)
InChIKeyIYWFQXQWPWQRGT-UHFFFAOYSA-N
XLogP0.48
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-2-yl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944587
[[amino(pyrazin-2-yl)methylidene]amino] 2-chloroacetate
CID 4293110
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 2462291
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
[(Z)-[amino(pyridin-2-yl)methylidene]amino] cyclopropanecarboxylate
CID 5349701
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
CID 17380525
N'-trimethylsilyloxypyridine-2-carboximidamide
CID 91699371
N'-[(2,6-dichlorophenyl)methoxy]pyridine-2-carboximidamide
CID 3562027
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
CID 2976528
1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826
[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
CID 3752661

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate?
The IUPAC name of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate (CID 88937741) is [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate.
What is the SMILES notation for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate?
The canonical SMILES for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate is N/C(=N\OC(=O)CCl)c1ccccn1.
What is the InChIKey of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate?
The InChIKey is IYWFQXQWPWQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-5-7(13)14-12-8(10)6-3-1-2-4-11-6/h1-4H,5H2,(H2,10,12).
What are the key properties of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate?
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate has a molecular weight of 213.62 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate is sourced from PubChem (CID 88937741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).