3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine

C9H7Cl2N5O — CID 3107803

IUPAC3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESNc1nonc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N5O/c10-6-2-1-3-7(11)5(6)4-13-14-9-8(12)15-17-16-9/h1-4H,(H2,12,15)(H,14,16)
InChIKeyQSDOTFRGCSGULD-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.40
Rot. Bonds3

About 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine

3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine (PubChem CID 3107803) has the molecular formula C9H7Cl2N5O and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
PubChem CID3107803
Molecular FormulaC9H7Cl2N5O
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESNc1nonc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N5O/c10-6-2-1-3-7(11)5(6)4-13-14-9-8(12)15-17-16-9/h1-4H,(H2,12,15)(H,14,16)
InChIKeyQSDOTFRGCSGULD-UHFFFAOYSA-N
XLogP2.40
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine (CID 3107803) is 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine is Nc1nonc1NN=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is QSDOTFRGCSGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5O/c10-6-2-1-3-7(11)5(6)4-13-14-9-8(12)15-17-16-9/h1-4H,(H2,12,15)(H,14,16).
What are the key properties of 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine?
3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 272.10 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 3107803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).