2-pyridin-4-yl-1,3-benzoxazol-5-amine

C12H9N3O — CID 736009

IUPAC2-pyridin-4-yl-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C12H9N3O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-7H,13H2
InChIKeyZCTHPTXYNUMPGE-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.47
Rot. Bonds1

About 2-pyridin-4-yl-1,3-benzoxazol-5-amine

2-pyridin-4-yl-1,3-benzoxazol-5-amine (PubChem CID 736009) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-pyridin-4-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-pyridin-4-yl-1,3-benzoxazol-5-amine
PubChem CID736009
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-pyridin-4-yl-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C12H9N3O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-7H,13H2
InChIKeyZCTHPTXYNUMPGE-UHFFFAOYSA-N
XLogP2.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propan-1-amine
CID 82298467
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-pyridin-4-yl-1,3-benzoxazol-5-amine (CID 736009) is 2-pyridin-4-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-pyridin-4-yl-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of 2-pyridin-4-yl-1,3-benzoxazol-5-amine?
The InChIKey is ZCTHPTXYNUMPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-7H,13H2.
What are the key properties of 2-pyridin-4-yl-1,3-benzoxazol-5-amine?
2-pyridin-4-yl-1,3-benzoxazol-5-amine has a molecular weight of 211.22 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 736009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).