diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride

C8H10Cl3N3O — CID 135713866

IUPACdiaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride
SMILESNC(N)=[NH+]OCc1c(Cl)cccc1Cl.[Cl-]
InChIInChI=1S/C8H9Cl2N3O.ClH/c9-6-2-1-3-7(10)5(6)4-14-13-8(11)12;/h1-3H,4H2,(H4,11,12,13);1H
InChIKeyPBTNNSBEDLXNCS-UHFFFAOYSA-N
MW270.55 g/mol
LogP-3.22
Rot. Bonds3

About diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride

diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride (PubChem CID 135713866) has the molecular formula C8H10Cl3N3O and a molecular weight of 270.55 g/mol. Its IUPAC name is diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride
PubChem CID135713866
Molecular FormulaC8H10Cl3N3O
Molecular Weight270.55 g/mol
Exact Mass268.99
IUPAC Namediaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride
SMILESNC(N)=[NH+]OCc1c(Cl)cccc1Cl.[Cl-]
InChIInChI=1S/C8H9Cl2N3O.ClH/c9-6-2-1-3-7(10)5(6)4-14-13-8(11)12;/h1-3H,4H2,(H4,11,12,13);1H
InChIKeyPBTNNSBEDLXNCS-UHFFFAOYSA-N
XLogP-3.22
TPSA75.24 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.55
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride?
The IUPAC name of diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride (CID 135713866) is diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride.
What is the SMILES notation for diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride?
The canonical SMILES for diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride is NC(N)=[NH+]OCc1c(Cl)cccc1Cl.[Cl-].
What is the InChIKey of diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride?
The InChIKey is PBTNNSBEDLXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O.ClH/c9-6-2-1-3-7(10)5(6)4-14-13-8(11)12;/h1-3H,4H2,(H4,11,12,13);1H.
What are the key properties of diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride?
diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride has a molecular weight of 270.55 g/mol, XLogP of -3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(2,6-dichlorophenyl)methoxy]azanium chloride is sourced from PubChem (CID 135713866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).