[3-(isocyanatomethyl)phenyl] acetate

C10H9NO3 — CID 22661222

IUPAC[3-(isocyanatomethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CN=C=O)c1
InChIInChI=1S/C10H9NO3/c1-8(13)14-10-4-2-3-9(5-10)6-11-7-12/h2-5H,6H2,1H3
InChIKeyPLACZMTWTBYGDM-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.45
Rot. Bonds3

About [3-(isocyanatomethyl)phenyl] acetate

[3-(isocyanatomethyl)phenyl] acetate (PubChem CID 22661222) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is [3-(isocyanatomethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(isocyanatomethyl)phenyl] acetate
PubChem CID22661222
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name[3-(isocyanatomethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CN=C=O)c1
InChIInChI=1S/C10H9NO3/c1-8(13)14-10-4-2-3-9(5-10)6-11-7-12/h2-5H,6H2,1H3
InChIKeyPLACZMTWTBYGDM-UHFFFAOYSA-N
XLogP1.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-propylphenyl) acetate
CID 44589271
phenyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 71360487
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
[3-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892004
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901

Frequently Asked Questions

What is the IUPAC name of [3-(isocyanatomethyl)phenyl] acetate?
The IUPAC name of [3-(isocyanatomethyl)phenyl] acetate (CID 22661222) is [3-(isocyanatomethyl)phenyl] acetate.
What is the SMILES notation for [3-(isocyanatomethyl)phenyl] acetate?
The canonical SMILES for [3-(isocyanatomethyl)phenyl] acetate is CC(=O)Oc1cccc(CN=C=O)c1.
What is the InChIKey of [3-(isocyanatomethyl)phenyl] acetate?
The InChIKey is PLACZMTWTBYGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-8(13)14-10-4-2-3-9(5-10)6-11-7-12/h2-5H,6H2,1H3.
What are the key properties of [3-(isocyanatomethyl)phenyl] acetate?
[3-(isocyanatomethyl)phenyl] acetate has a molecular weight of 191.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(isocyanatomethyl)phenyl] acetate is sourced from PubChem (CID 22661222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).