4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile

C16H11N3O3 — CID 23296515

IUPAC4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H11N3O3/c17-10-12-3-1-11(2-4-12)5-8-16-18-14-9-13(19(20)21)6-7-15(14)22-16/h1-4,6-7,9H,5,8H2
InChIKeyPDTYVYRIGGLENE-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.39
Rot. Bonds4

About 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile

4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile (PubChem CID 23296515) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
PubChem CID23296515
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C16H11N3O3/c17-10-12-3-1-11(2-4-12)5-8-16-18-14-9-13(19(20)21)6-7-15(14)22-16/h1-4,6-7,9H,5,8H2
InChIKeyPDTYVYRIGGLENE-UHFFFAOYSA-N
XLogP3.39
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile (CID 23296515) is 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile is N#Cc1ccc(CCc2nc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile?
The InChIKey is PDTYVYRIGGLENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-10-12-3-1-11(2-4-12)5-8-16-18-14-9-13(19(20)21)6-7-15(14)22-16/h1-4,6-7,9H,5,8H2.
What are the key properties of 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile?
4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile has a molecular weight of 293.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 23296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).