5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile

C11H13NO3 — CID 117295608

IUPAC5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(C(C)O)cc(C#N)c1OC
InChIInChI=1S/C11H13NO3/c1-7(13)8-4-9(6-12)11(15-3)10(5-8)14-2/h4-5,7,13H,1-3H3
InChIKeyGJBBCFUZZGSVFD-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.63
Rot. Bonds3

About 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile

5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile (PubChem CID 117295608) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
PubChem CID117295608
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(C(C)O)cc(C#N)c1OC
InChIInChI=1S/C11H13NO3/c1-7(13)8-4-9(6-12)11(15-3)10(5-8)14-2/h4-5,7,13H,1-3H3
InChIKeyGJBBCFUZZGSVFD-UHFFFAOYSA-N
XLogP1.63
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
CID 117341851
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824
2-(methylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 112514738
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
1-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 58223484
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile (CID 117295608) is 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile is COc1cc(C(C)O)cc(C#N)c1OC.
What is the InChIKey of 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile?
The InChIKey is GJBBCFUZZGSVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(13)8-4-9(6-12)11(15-3)10(5-8)14-2/h4-5,7,13H,1-3H3.
What are the key properties of 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile?
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117295608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).