[2-[cyano(hydroxy)methyl]phenyl] butanoate

C12H13NO3 — CID 87211702

IUPAC[2-[cyano(hydroxy)methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(O)C#N
InChIInChI=1S/C12H13NO3/c1-2-5-12(15)16-11-7-4-3-6-9(11)10(14)8-13/h3-4,6-7,10,14H,2,5H2,1H3
InChIKeyNBSZTBGXYCBQCG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.95
Rot. Bonds4

About [2-[cyano(hydroxy)methyl]phenyl] butanoate

[2-[cyano(hydroxy)methyl]phenyl] butanoate (PubChem CID 87211702) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [2-[cyano(hydroxy)methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-[cyano(hydroxy)methyl]phenyl] butanoate
PubChem CID87211702
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[2-[cyano(hydroxy)methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1C(O)C#N
InChIInChI=1S/C12H13NO3/c1-2-5-12(15)16-11-7-4-3-6-9(11)10(14)8-13/h3-4,6-7,10,14H,2,5H2,1H3
InChIKeyNBSZTBGXYCBQCG-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyano(hydroxy)methyl]phenyl] pentanoate
CID 141246847
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
CID 172745992
CID 172745992
methyl 2-butanoyloxybenzoate
CID 836876
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
phenyl butanoate
CID 20354
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
phenyl 2-butanoyloxybenzoate
CID 174960462
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076

Frequently Asked Questions

What is the IUPAC name of [2-[cyano(hydroxy)methyl]phenyl] butanoate?
The IUPAC name of [2-[cyano(hydroxy)methyl]phenyl] butanoate (CID 87211702) is [2-[cyano(hydroxy)methyl]phenyl] butanoate.
What is the SMILES notation for [2-[cyano(hydroxy)methyl]phenyl] butanoate?
The canonical SMILES for [2-[cyano(hydroxy)methyl]phenyl] butanoate is CCCC(=O)Oc1ccccc1C(O)C#N.
What is the InChIKey of [2-[cyano(hydroxy)methyl]phenyl] butanoate?
The InChIKey is NBSZTBGXYCBQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-5-12(15)16-11-7-4-3-6-9(11)10(14)8-13/h3-4,6-7,10,14H,2,5H2,1H3.
What are the key properties of [2-[cyano(hydroxy)methyl]phenyl] butanoate?
[2-[cyano(hydroxy)methyl]phenyl] butanoate has a molecular weight of 219.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(hydroxy)methyl]phenyl] butanoate is sourced from PubChem (CID 87211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).