3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile

C11H13NO — CID 117277253

IUPAC3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(CCO)c1C
InChIInChI=1S/C11H13NO/c1-8-5-10(7-12)6-11(3-4-13)9(8)2/h5-6,13H,3-4H2,1-2H3
InChIKeyJBQWIOKNCUMFJO-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.71
Rot. Bonds2

About 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile

3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile (PubChem CID 117277253) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile
PubChem CID117277253
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(CCO)c1C
InChIInChI=1S/C11H13NO/c1-8-5-10(7-12)6-11(3-4-13)9(8)2/h5-6,13H,3-4H2,1-2H3
InChIKeyJBQWIOKNCUMFJO-UHFFFAOYSA-N
XLogP1.71
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxyethyl)-5-methylbenzonitrile
CID 70065203
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile
CID 170476940
3-(1-hydroxyethyl)-4,5-dimethylbenzonitrile
CID 117277250
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
3-(1-aminoethyl)-4,5-dimethylbenzonitrile
CID 117277134
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
3,5-diethyl-4-hydroxybenzonitrile
CID 21017

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile?
The IUPAC name of 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile (CID 117277253) is 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile.
What is the SMILES notation for 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile?
The canonical SMILES for 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile is Cc1cc(C#N)cc(CCO)c1C.
What is the InChIKey of 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile?
The InChIKey is JBQWIOKNCUMFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-5-10(7-12)6-11(3-4-13)9(8)2/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile?
3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile is sourced from PubChem (CID 117277253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).