[4-[cyano(hydroxy)methyl]phenyl] acetate

C10H9NO3 — CID 57475214

IUPAC[4-[cyano(hydroxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C#N)cc1
InChIInChI=1S/C10H9NO3/c1-7(12)14-9-4-2-8(3-5-9)10(13)6-11/h2-5,10,13H,1H3
InChIKeyXYFHMGVHCBRZGV-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.17
Rot. Bonds2

About [4-[cyano(hydroxy)methyl]phenyl] acetate

[4-[cyano(hydroxy)methyl]phenyl] acetate (PubChem CID 57475214) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is [4-[cyano(hydroxy)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[cyano(hydroxy)methyl]phenyl] acetate
PubChem CID57475214
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name[4-[cyano(hydroxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C#N)cc1
InChIInChI=1S/C10H9NO3/c1-7(12)14-9-4-2-8(3-5-9)10(13)6-11/h2-5,10,13H,1H3
InChIKeyXYFHMGVHCBRZGV-UHFFFAOYSA-N
XLogP1.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.17
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

[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetonitrile
CID 12895748
2-hydroxy-2-(4-phenoxyphenyl)acetonitrile
CID 11436051
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
acetonitrile;phenyl acetate
CID 175488590
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-(cyanoamino)phenyl] acetate
CID 102425642

Frequently Asked Questions

What is the IUPAC name of [4-[cyano(hydroxy)methyl]phenyl] acetate?
The IUPAC name of [4-[cyano(hydroxy)methyl]phenyl] acetate (CID 57475214) is [4-[cyano(hydroxy)methyl]phenyl] acetate.
What is the SMILES notation for [4-[cyano(hydroxy)methyl]phenyl] acetate?
The canonical SMILES for [4-[cyano(hydroxy)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)C#N)cc1.
What is the InChIKey of [4-[cyano(hydroxy)methyl]phenyl] acetate?
The InChIKey is XYFHMGVHCBRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7(12)14-9-4-2-8(3-5-9)10(13)6-11/h2-5,10,13H,1H3.
What are the key properties of [4-[cyano(hydroxy)methyl]phenyl] acetate?
[4-[cyano(hydroxy)methyl]phenyl] acetate has a molecular weight of 191.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyano(hydroxy)methyl]phenyl] acetate is sourced from PubChem (CID 57475214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).