(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate

C14H10N2O2 — CID 121356792

IUPAC(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
SMILESCc1c(N=C=O)ccc2c(C)c(OC#N)ccc12
InChIInChI=1S/C14H10N2O2/c1-9-11-4-6-14(18-7-15)10(2)12(11)3-5-13(9)16-8-17/h3-6H,1-2H3
InChIKeyZSNUDCULYAVGFI-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.28
Rot. Bonds2

About (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate

(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate (PubChem CID 121356792) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate.

Molecular Properties

Compound Name(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
PubChem CID121356792
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
SMILESCc1c(N=C=O)ccc2c(C)c(OC#N)ccc12
InChIInChI=1S/C14H10N2O2/c1-9-11-4-6-14(18-7-15)10(2)12(11)3-5-13(9)16-8-17/h3-6H,1-2H3
InChIKeyZSNUDCULYAVGFI-UHFFFAOYSA-N
XLogP3.28
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate?
The IUPAC name of (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate (CID 121356792) is (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate.
What is the SMILES notation for (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate?
The canonical SMILES for (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate is Cc1c(N=C=O)ccc2c(C)c(OC#N)ccc12.
What is the InChIKey of (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate?
The InChIKey is ZSNUDCULYAVGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-9-11-4-6-14(18-7-15)10(2)12(11)3-5-13(9)16-8-17/h3-6H,1-2H3.
What are the key properties of (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate?
(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate has a molecular weight of 238.25 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate is sourced from PubChem (CID 121356792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).