[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate

C13H10ClN3O2 — CID 5343221

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(Cl)c1)c1ccncc1
InChIInChI=1S/C13H10ClN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17)
InChIKeyCIXOJLSOMNDJOG-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.21
Rot. Bonds3

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate (PubChem CID 5343221) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate
PubChem CID5343221
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(Cl)c1)c1ccncc1
InChIInChI=1S/C13H10ClN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17)
InChIKeyCIXOJLSOMNDJOG-UHFFFAOYSA-N
XLogP2.21
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.21
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 [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate (CID 5343221) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate is N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate?
The InChIKey is CIXOJLSOMNDJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17).
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate has a molecular weight of 275.70 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-chlorobenzoate is sourced from PubChem (CID 5343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).