2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine

C13H10ClN3O — CID 79890014

IUPAC2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccccc3Cl)oc2c1
InChIInChI=1S/C13H10ClN3O/c14-9-3-1-2-4-10(9)16-13-17-11-6-5-8(15)7-12(11)18-13/h1-7H,15H2,(H,16,17)
InChIKeyJCUKQNZCAUBGDL-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.81
Rot. Bonds2

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

2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79890014) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79890014
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccccc3Cl)oc2c1
InChIInChI=1S/C13H10ClN3O/c14-9-3-1-2-4-10(9)16-13-17-11-6-5-8(15)7-12(11)18-13/h1-7H,15H2,(H,16,17)
InChIKeyJCUKQNZCAUBGDL-UHFFFAOYSA-N
XLogP3.81
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79890765
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 81263718
2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine
CID 79881931
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
CID 107802599
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
N-(2-chloro-4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 174464470
2-N-(2-chloro-6-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890897
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 79881200
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine (CID 79890014) is 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(Nc3ccccc3Cl)oc2c1.
What is the InChIKey of 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is JCUKQNZCAUBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-9-3-1-2-4-10(9)16-13-17-11-6-5-8(15)7-12(11)18-13/h1-7H,15H2,(H,16,17).
What are the key properties of 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine?
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 259.70 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79890014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).