[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate

C10H8ClN5O3 — CID 2855449

IUPAC[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1nonc1N
InChIInChI=1S/C10H8ClN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16)
InChIKeyYALSIULNZSVFFZ-UHFFFAOYSA-N
MW281.66 g/mol
LogP0.78
Rot. Bonds3

About [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate

[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate (PubChem CID 2855449) has the molecular formula C10H8ClN5O3 and a molecular weight of 281.66 g/mol. Its IUPAC name is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate
PubChem CID2855449
Molecular FormulaC10H8ClN5O3
Molecular Weight281.66 g/mol
Exact Mass281.03
IUPAC Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1nonc1N
InChIInChI=1S/C10H8ClN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16)
InChIKeyYALSIULNZSVFFZ-UHFFFAOYSA-N
XLogP0.78
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate (CID 2855449) is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate is NC(=NOC(=O)c1ccc(Cl)cc1)c1nonc1N.
What is the InChIKey of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate?
The InChIKey is YALSIULNZSVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16).
What are the key properties of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate?
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate has a molecular weight of 281.66 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2855449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).