[2-(cyanatomethyl)phenyl]methyl cyanate

C10H8N2O2 — CID 19049693

IUPAC[2-(cyanatomethyl)phenyl]methyl cyanate
SMILESN#COCc1ccccc1COC#N
InChIInChI=1S/C10H8N2O2/c11-7-13-5-9-3-1-2-4-10(9)6-14-8-12/h1-4H,5-6H2
InChIKeyWIHSKBHQQXBCHT-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.68
Rot. Bonds4

About [2-(cyanatomethyl)phenyl]methyl cyanate

[2-(cyanatomethyl)phenyl]methyl cyanate (PubChem CID 19049693) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is [2-(cyanatomethyl)phenyl]methyl cyanate.

Molecular Properties

Compound Name[2-(cyanatomethyl)phenyl]methyl cyanate
PubChem CID19049693
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name[2-(cyanatomethyl)phenyl]methyl cyanate
SMILESN#COCc1ccccc1COC#N
InChIInChI=1S/C10H8N2O2/c11-7-13-5-9-3-1-2-4-10(9)6-14-8-12/h1-4H,5-6H2
InChIKeyWIHSKBHQQXBCHT-UHFFFAOYSA-N
XLogP1.68
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[5-[[5-(cyanatomethyl)furan-2-yl]methyl]furan-2-yl]methyl cyanate
CID 146644686
1-(ethynoxymethyl)-2-prop-2-enylbenzene
CID 164817819
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
[2-(2-trichlorosilylethyl)phenyl] cyanate
CID 22003174
4-phenylbutyl cyanate
CID 118338492
[2-(ethoxymethyl)phenyl]methylcyanamide
CID 62481050
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[[2-(2,2-dicyanoethyl)phenyl]methyl]propanedinitrile
CID 102329696
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
[2-(chloromethyl)phenyl]methyl thiocyanate
CID 134197749
2-[2-(chlorooxymethyl)phenyl]acetic acid
CID 174719829

Frequently Asked Questions

What is the IUPAC name of [2-(cyanatomethyl)phenyl]methyl cyanate?
The IUPAC name of [2-(cyanatomethyl)phenyl]methyl cyanate (CID 19049693) is [2-(cyanatomethyl)phenyl]methyl cyanate.
What is the SMILES notation for [2-(cyanatomethyl)phenyl]methyl cyanate?
The canonical SMILES for [2-(cyanatomethyl)phenyl]methyl cyanate is N#COCc1ccccc1COC#N.
What is the InChIKey of [2-(cyanatomethyl)phenyl]methyl cyanate?
The InChIKey is WIHSKBHQQXBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-7-13-5-9-3-1-2-4-10(9)6-14-8-12/h1-4H,5-6H2.
What are the key properties of [2-(cyanatomethyl)phenyl]methyl cyanate?
[2-(cyanatomethyl)phenyl]methyl cyanate has a molecular weight of 188.19 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanatomethyl)phenyl]methyl cyanate is sourced from PubChem (CID 19049693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).