(2-chloro-4-methylphenyl) cyanate

C8H6ClNO — CID 139562041

IUPAC(2-chloro-4-methylphenyl) cyanate
SMILESCc1ccc(OC#N)c(Cl)c1
InChIInChI=1S/C8H6ClNO/c1-6-2-3-8(11-5-10)7(9)4-6/h2-4H,1H3
InChIKeyXWXIRFDZSUBXKO-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.51
Rot. Bonds1

About (2-chloro-4-methylphenyl) cyanate

(2-chloro-4-methylphenyl) cyanate (PubChem CID 139562041) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl) cyanate.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl) cyanate
PubChem CID139562041
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name(2-chloro-4-methylphenyl) cyanate
SMILESCc1ccc(OC#N)c(Cl)c1
InChIInChI=1S/C8H6ClNO/c1-6-2-3-8(11-5-10)7(9)4-6/h2-4H,1H3
InChIKeyXWXIRFDZSUBXKO-UHFFFAOYSA-N
XLogP2.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-4-methylphenyl) 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

4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
5-amino-6-(2-chloro-4-methylphenoxy)pyridine-3-carbonitrile
CID 103469705
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
CID 63514488
2-(2-chloro-4-methylphenoxy)-1-(4-methylphenyl)ethanamine
CID 62671114

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl) cyanate?
The IUPAC name of (2-chloro-4-methylphenyl) cyanate (CID 139562041) is (2-chloro-4-methylphenyl) cyanate.
What is the SMILES notation for (2-chloro-4-methylphenyl) cyanate?
The canonical SMILES for (2-chloro-4-methylphenyl) cyanate is Cc1ccc(OC#N)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl) cyanate?
The InChIKey is XWXIRFDZSUBXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-6-2-3-8(11-5-10)7(9)4-6/h2-4H,1H3.
What are the key properties of (2-chloro-4-methylphenyl) cyanate?
(2-chloro-4-methylphenyl) cyanate has a molecular weight of 167.59 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl) cyanate is sourced from PubChem (CID 139562041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).