2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine

C13H9Cl2N3O — CID 79892518

IUPAC2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C13H9Cl2N3O/c14-7-3-1-4-8(15)11(7)17-13-18-12-9(16)5-2-6-10(12)19-13/h1-6H,16H2,(H,17,18)
InChIKeyHXTDUOIXWGSMHZ-UHFFFAOYSA-N
MW294.14 g/mol
LogP4.46
Rot. Bonds2

About 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine

2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79892518) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79892518
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(Nc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C13H9Cl2N3O/c14-7-3-1-4-8(15)11(7)17-13-18-12-9(16)5-2-6-10(12)19-13/h1-6H,16H2,(H,17,18)
InChIKeyHXTDUOIXWGSMHZ-UHFFFAOYSA-N
XLogP4.46
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 54.46
H-Bond Donors ≤ 52
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 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine (CID 79892518) is 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(Nc3c(Cl)cccc3Cl)nc12.
What is the InChIKey of 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is HXTDUOIXWGSMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c14-7-3-1-4-8(15)11(7)17-13-18-12-9(16)5-2-6-10(12)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 294.14 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).