2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile

C16H12N2O2 — CID 10192854

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1CC#N
InChIInChI=1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3
InChIKeyLWSOZPNJUFEDJU-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.57
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile

2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile (PubChem CID 10192854) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
PubChem CID10192854
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1CC#N
InChIInChI=1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3
InChIKeyLWSOZPNJUFEDJU-UHFFFAOYSA-N
XLogP3.57
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile (CID 10192854) is 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile is COc1cc(-c2nc3ccccc3o2)ccc1CC#N.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile?
The InChIKey is LWSOZPNJUFEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile?
2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile has a molecular weight of 264.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 10192854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).