[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate

C12H9N3O3 — CID 58091753

IUPAC[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate
SMILESN#COCc1cc(CN=C=O)cc(CN=C=O)c1
InChIInChI=1S/C12H9N3O3/c13-7-18-6-12-2-10(4-14-8-16)1-11(3-12)5-15-9-17/h1-3H,4-6H2
InChIKeyNPXMDFQRXCSGJT-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds6

About [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate

[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate (PubChem CID 58091753) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate.

Molecular Properties

Compound Name[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate
PubChem CID58091753
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate
SMILESN#COCc1cc(CN=C=O)cc(CN=C=O)c1
InChIInChI=1S/C12H9N3O3/c13-7-18-6-12-2-10(4-14-8-16)1-11(3-12)5-15-9-17/h1-3H,4-6H2
InChIKeyNPXMDFQRXCSGJT-UHFFFAOYSA-N
XLogP1.36
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate?
The IUPAC name of [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate (CID 58091753) is [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate.
What is the SMILES notation for [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate?
The canonical SMILES for [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate is N#COCc1cc(CN=C=O)cc(CN=C=O)c1.
What is the InChIKey of [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate?
The InChIKey is NPXMDFQRXCSGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c13-7-18-6-12-2-10(4-14-8-16)1-11(3-12)5-15-9-17/h1-3H,4-6H2.
What are the key properties of [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate?
[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate has a molecular weight of 243.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(isocyanatomethyl)phenyl]methyl cyanate is sourced from PubChem (CID 58091753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).