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

C10H10N2O2 — CID 45091437

IUPAC[4-[amino(cyano)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(N)C#N)cc1
InChIInChI=1S/C10H10N2O2/c1-7(13)14-9-4-2-8(3-5-9)10(12)6-11/h2-5,10H,12H2,1H3
InChIKeyUMLVHLNGAFHFND-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.14
Rot. Bonds2

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

[4-[amino(cyano)methyl]phenyl] acetate (PubChem CID 45091437) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is [4-[amino(cyano)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[amino(cyano)methyl]phenyl] acetate
PubChem CID45091437
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name[4-[amino(cyano)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(N)C#N)cc1
InChIInChI=1S/C10H10N2O2/c1-7(13)14-9-4-2-8(3-5-9)10(12)6-11/h2-5,10H,12H2,1H3
InChIKeyUMLVHLNGAFHFND-UHFFFAOYSA-N
XLogP1.14
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(R)-amino(cyclopropyl)methyl]phenyl] acetate
CID 171209811
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360

Frequently Asked Questions

What is the IUPAC name of [4-[amino(cyano)methyl]phenyl] acetate?
The IUPAC name of [4-[amino(cyano)methyl]phenyl] acetate (CID 45091437) is [4-[amino(cyano)methyl]phenyl] acetate.
What is the SMILES notation for [4-[amino(cyano)methyl]phenyl] acetate?
The canonical SMILES for [4-[amino(cyano)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(N)C#N)cc1.
What is the InChIKey of [4-[amino(cyano)methyl]phenyl] acetate?
The InChIKey is UMLVHLNGAFHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-7(13)14-9-4-2-8(3-5-9)10(12)6-11/h2-5,10H,12H2,1H3.
What are the key properties of [4-[amino(cyano)methyl]phenyl] acetate?
[4-[amino(cyano)methyl]phenyl] acetate has a molecular weight of 190.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino(cyano)methyl]phenyl] acetate is sourced from PubChem (CID 45091437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).