2-ethyl-1,3-benzoxazole-4-carbonitrile

C10H8N2O — CID 130769344

IUPAC2-ethyl-1,3-benzoxazole-4-carbonitrile
SMILESCCc1nc2c(C#N)cccc2o1
InChIInChI=1S/C10H8N2O/c1-2-9-12-10-7(6-11)4-3-5-8(10)13-9/h3-5H,2H2,1H3
InChIKeyRYTAVQQQGHQBNW-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.26
Rot. Bonds1

About 2-ethyl-1,3-benzoxazole-4-carbonitrile

2-ethyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 130769344) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-ethyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-1,3-benzoxazole-4-carbonitrile
PubChem CID130769344
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-ethyl-1,3-benzoxazole-4-carbonitrile
SMILESCCc1nc2c(C#N)cccc2o1
InChIInChI=1S/C10H8N2O/c1-2-9-12-10-7(6-11)4-3-5-8(10)13-9/h3-5H,2H2,1H3
InChIKeyRYTAVQQQGHQBNW-UHFFFAOYSA-N
XLogP2.26
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-ethyl-1,3-benzoxazole-4-carbonitrile (CID 130769344) is 2-ethyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-1,3-benzoxazole-4-carbonitrile is CCc1nc2c(C#N)cccc2o1.
What is the InChIKey of 2-ethyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is RYTAVQQQGHQBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-2-9-12-10-7(6-11)4-3-5-8(10)13-9/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-1,3-benzoxazole-4-carbonitrile?
2-ethyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 130769344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).