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

C10H7Cl2N5O3 — CID 6323609

IUPAC[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1nonc1N
InChIInChI=1S/C10H7Cl2N5O3/c11-5-2-1-4(3-6(5)12)10(18)19-16-8(13)7-9(14)17-20-15-7/h1-3H,(H2,13,16)(H2,14,17)
InChIKeyDVFSMFQLBBOZOH-UHFFFAOYSA-N
MW316.10 g/mol
LogP1.44
Rot. Bonds3

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

[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate (PubChem CID 6323609) has the molecular formula C10H7Cl2N5O3 and a molecular weight of 316.10 g/mol. Its IUPAC name is [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate
PubChem CID6323609
Molecular FormulaC10H7Cl2N5O3
Molecular Weight316.10 g/mol
Exact Mass314.99
IUPAC Name[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1nonc1N
InChIInChI=1S/C10H7Cl2N5O3/c11-5-2-1-4(3-6(5)12)10(18)19-16-8(13)7-9(14)17-20-15-7/h1-3H,(H2,13,16)(H2,14,17)
InChIKeyDVFSMFQLBBOZOH-UHFFFAOYSA-N
XLogP1.44
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 51.44
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 [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate?
The IUPAC name of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate (CID 6323609) is [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate?
The canonical SMILES for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate is N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1nonc1N.
What is the InChIKey of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate?
The InChIKey is DVFSMFQLBBOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5O3/c11-5-2-1-4(3-6(5)12)10(18)19-16-8(13)7-9(14)17-20-15-7/h1-3H,(H2,13,16)(H2,14,17).
What are the key properties of [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate?
[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate has a molecular weight of 316.10 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3,4-dichlorobenzoate is sourced from PubChem (CID 6323609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).