3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile

C17H14N2O — CID 58451352

IUPAC3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile
SMILESCc1ccc2c(CC(C#N)c3ccccc3)noc2c1
InChIInChI=1S/C17H14N2O/c1-12-7-8-15-16(19-20-17(15)9-12)10-14(11-18)13-5-3-2-4-6-13/h2-9,14H,10H2,1H3
InChIKeyRVVYBMLCQPLTLR-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.99
Rot. Bonds3

About 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile

3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile (PubChem CID 58451352) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile
PubChem CID58451352
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile
SMILESCc1ccc2c(CC(C#N)c3ccccc3)noc2c1
InChIInChI=1S/C17H14N2O/c1-12-7-8-15-16(19-20-17(15)9-12)10-14(11-18)13-5-3-2-4-6-13/h2-9,14H,10H2,1H3
InChIKeyRVVYBMLCQPLTLR-UHFFFAOYSA-N
XLogP3.99
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile (CID 58451352) is 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile is Cc1ccc2c(CC(C#N)c3ccccc3)noc2c1.
What is the InChIKey of 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile?
The InChIKey is RVVYBMLCQPLTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12-7-8-15-16(19-20-17(15)9-12)10-14(11-18)13-5-3-2-4-6-13/h2-9,14H,10H2,1H3.
What are the key properties of 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile?
3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile has a molecular weight of 262.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,2-benzoxazol-3-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 58451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).