(3-cyanophenyl) cyanate

C8H4N2O — CID 134259418

IUPAC(3-cyanophenyl) cyanate
SMILESN#COc1cccc(C#N)c1
InChIInChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)11-6-10/h1-4H
InChIKeyJCTWXOJEEAKYOX-UHFFFAOYSA-N
MW144.13 g/mol
LogP1.42
Rot. Bonds1

About (3-cyanophenyl) cyanate

(3-cyanophenyl) cyanate (PubChem CID 134259418) has the molecular formula C8H4N2O and a molecular weight of 144.13 g/mol. Its IUPAC name is (3-cyanophenyl) cyanate.

Molecular Properties

Compound Name(3-cyanophenyl) cyanate
PubChem CID134259418
Molecular FormulaC8H4N2O
Molecular Weight144.13 g/mol
Exact Mass144.03
IUPAC Name(3-cyanophenyl) cyanate
SMILESN#COc1cccc(C#N)c1
InChIInChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)11-6-10/h1-4H
InChIKeyJCTWXOJEEAKYOX-UHFFFAOYSA-N
XLogP1.42
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-cyanophenyl) cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethoxy)benzonitrile
CID 2736988
3-ethenoxybenzonitrile
CID 11788364
O-(3-cyanophenyl) N,N-dimethylcarbamothioate
CID 14795402
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-(2-chlorophenoxy)benzonitrile
CID 22148146

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) cyanate?
The IUPAC name of (3-cyanophenyl) cyanate (CID 134259418) is (3-cyanophenyl) cyanate.
What is the SMILES notation for (3-cyanophenyl) cyanate?
The canonical SMILES for (3-cyanophenyl) cyanate is N#COc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl) cyanate?
The InChIKey is JCTWXOJEEAKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)11-6-10/h1-4H.
What are the key properties of (3-cyanophenyl) cyanate?
(3-cyanophenyl) cyanate has a molecular weight of 144.13 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) cyanate is sourced from PubChem (CID 134259418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).