4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile

C12H13N3O — CID 164581265

IUPAC4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)cn1CCO
InChIInChI=1S/C12H13N3O/c1-14-12(9-15(14)6-7-16)11-4-2-10(8-13)3-5-11/h2-5,9,16H,6-7H2,1H3
InChIKeyXJVNDVMLTAPRRX-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.36
Rot. Bonds3

About 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile

4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile (PubChem CID 164581265) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile
PubChem CID164581265
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)cn1CCO
InChIInChI=1S/C12H13N3O/c1-14-12(9-15(14)6-7-16)11-4-2-10(8-13)3-5-11/h2-5,9,16H,6-7H2,1H3
InChIKeyXJVNDVMLTAPRRX-UHFFFAOYSA-N
XLogP1.36
TPSA53.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile?
The IUPAC name of 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile (CID 164581265) is 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile is Cn1c(-c2ccc(C#N)cc2)cn1CCO.
What is the InChIKey of 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile?
The InChIKey is XJVNDVMLTAPRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-14-12(9-15(14)6-7-16)11-4-2-10(8-13)3-5-11/h2-5,9,16H,6-7H2,1H3.
What are the key properties of 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile?
4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile is sourced from PubChem (CID 164581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).