4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate

C12H14Cl4N4O2 — CID 88642540

IUPAC4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate
SMILESNc1ccc(-c2c(N)c(N)c(N)c(Cl)c2Cl)c(Cl)c1Cl.O.O
InChIInChI=1S/C12H10Cl4N4.2H2O/c13-6-3(1-2-4(17)7(6)14)5-8(15)9(16)11(19)12(20)10(5)18;;/h1-2H,17-20H2;2*1H2
InChIKeyLETNBEAUYZGQRI-UHFFFAOYSA-N
MW388.08 g/mol
LogP2.65
Rot. Bonds1

About 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate

4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate (PubChem CID 88642540) has the molecular formula C12H14Cl4N4O2 and a molecular weight of 388.08 g/mol. Its IUPAC name is 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate.

Molecular Properties

Compound Name4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate
PubChem CID88642540
Molecular FormulaC12H14Cl4N4O2
Molecular Weight388.08 g/mol
Exact Mass385.99
IUPAC Name4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate
SMILESNc1ccc(-c2c(N)c(N)c(N)c(Cl)c2Cl)c(Cl)c1Cl.O.O
InChIInChI=1S/C12H10Cl4N4.2H2O/c13-6-3(1-2-4(17)7(6)14)5-8(15)9(16)11(19)12(20)10(5)18;;/h1-2H,17-20H2;2*1H2
InChIKeyLETNBEAUYZGQRI-UHFFFAOYSA-N
XLogP2.65
TPSA167.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.08
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate?
The IUPAC name of 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate (CID 88642540) is 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate.
What is the SMILES notation for 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate?
The canonical SMILES for 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate is Nc1ccc(-c2c(N)c(N)c(N)c(Cl)c2Cl)c(Cl)c1Cl.O.O.
What is the InChIKey of 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate?
The InChIKey is LETNBEAUYZGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N4.2H2O/c13-6-3(1-2-4(17)7(6)14)5-8(15)9(16)11(19)12(20)10(5)18;;/h1-2H,17-20H2;2*1H2.
What are the key properties of 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate?
4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate has a molecular weight of 388.08 g/mol, XLogP of 2.65, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3-dichlorophenyl)-5,6-dichlorobenzene-1,2,3-triamine;dihydrate is sourced from PubChem (CID 88642540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).