2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile

C11H11NO3 — CID 11095744

IUPAC2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile
SMILESCOc1cc(C(C)=O)c(CC#N)cc1O
InChIInChI=1S/C11H11NO3/c1-7(13)9-6-11(15-2)10(14)5-8(9)3-4-12/h5-6,14H,3H2,1-2H3
InChIKeyXDVYFCXJFQVKHJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.67
Rot. Bonds3

About 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile

2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile (PubChem CID 11095744) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile
PubChem CID11095744
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile
SMILESCOc1cc(C(C)=O)c(CC#N)cc1O
InChIInChI=1S/C11H11NO3/c1-7(13)9-6-11(15-2)10(14)5-8(9)3-4-12/h5-6,14H,3H2,1-2H3
InChIKeyXDVYFCXJFQVKHJ-UHFFFAOYSA-N
XLogP1.67
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
methyl 2-acetyl-4-hydroxy-5-methoxybenzoate
CID 58345568
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
CID 117288174
1-(4-amino-2-hydroxy-5-methoxyphenyl)ethanone
CID 131302310
2-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)acetonitrile
CID 117282299
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
4-acetyl-3-methoxybenzonitrile
CID 70047109
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile (CID 11095744) is 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile is COc1cc(C(C)=O)c(CC#N)cc1O.
What is the InChIKey of 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile?
The InChIKey is XDVYFCXJFQVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(13)9-6-11(15-2)10(14)5-8(9)3-4-12/h5-6,14H,3H2,1-2H3.
What are the key properties of 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile?
2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 11095744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).