2-hydroxy-2-(4-methoxybenzoyl)butanenitrile

C12H13NO3 — CID 88797611

IUPAC2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
SMILESCCC(O)(C#N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-12(15,8-13)11(14)9-4-6-10(16-2)7-5-9/h4-7,15H,3H2,1-2H3
InChIKeyJGHXPZSHNJWGQW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.54
Rot. Bonds4

About 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile

2-hydroxy-2-(4-methoxybenzoyl)butanenitrile (PubChem CID 88797611) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
PubChem CID88797611
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
SMILESCCC(O)(C#N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-12(15,8-13)11(14)9-4-6-10(16-2)7-5-9/h4-7,15H,3H2,1-2H3
InChIKeyJGHXPZSHNJWGQW-UHFFFAOYSA-N
XLogP1.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 102279902
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diamino-1-(4-methoxyphenyl)pentan-1-one
CID 163211686
2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one
CID 102549800
(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 11865132
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
4-methoxybenzoic acid;silver
CID 140722019

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile?
The IUPAC name of 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile (CID 88797611) is 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile?
The canonical SMILES for 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile is CCC(O)(C#N)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile?
The InChIKey is JGHXPZSHNJWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-12(15,8-13)11(14)9-4-6-10(16-2)7-5-9/h4-7,15H,3H2,1-2H3.
What are the key properties of 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile?
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile has a molecular weight of 219.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methoxybenzoyl)butanenitrile is sourced from PubChem (CID 88797611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).