4-(1,3-benzoxazol-2-ylmethyl)benzonitrile

C15H10N2O — CID 12624564

IUPAC4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H10N2O/c16-10-12-7-5-11(6-8-12)9-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2
InChIKeyDPNNXIIBALXNJO-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.29
Rot. Bonds2

About 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile

4-(1,3-benzoxazol-2-ylmethyl)benzonitrile (PubChem CID 12624564) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
PubChem CID12624564
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H10N2O/c16-10-12-7-5-11(6-8-12)9-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2
InChIKeyDPNNXIIBALXNJO-UHFFFAOYSA-N
XLogP3.29
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile (CID 12624564) is 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile is N#Cc1ccc(Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile?
The InChIKey is DPNNXIIBALXNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c16-10-12-7-5-11(6-8-12)9-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile?
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethyl)benzonitrile is sourced from PubChem (CID 12624564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).