2-(4-nitrophenyl)-1,3-benzoxazol-5-amine

C13H9N3O3 — CID 14901574

IUPAC2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C13H9N3O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H,14H2
InChIKeyLUJRBKXLINGHSP-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine

2-(4-nitrophenyl)-1,3-benzoxazol-5-amine (PubChem CID 14901574) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
PubChem CID14901574
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C13H9N3O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H,14H2
InChIKeyLUJRBKXLINGHSP-UHFFFAOYSA-N
XLogP2.99
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 64792865
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine (CID 14901574) is 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is LUJRBKXLINGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H,14H2.
What are the key properties of 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine?
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 255.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 14901574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).