(5-chloro-2,4-dimethoxyphenyl) cyanate

C9H8ClNO3 — CID 138585802

IUPAC(5-chloro-2,4-dimethoxyphenyl) cyanate
SMILESCOc1cc(OC)c(OC#N)cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-12-7-4-8(13-2)9(14-5-11)3-6(7)10/h3-4H,1-2H3
InChIKeyCBHSXEAFAURULF-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.22
Rot. Bonds3

About (5-chloro-2,4-dimethoxyphenyl) cyanate

(5-chloro-2,4-dimethoxyphenyl) cyanate (PubChem CID 138585802) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is (5-chloro-2,4-dimethoxyphenyl) cyanate.

Molecular Properties

Compound Name(5-chloro-2,4-dimethoxyphenyl) cyanate
PubChem CID138585802
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name(5-chloro-2,4-dimethoxyphenyl) cyanate
SMILESCOc1cc(OC)c(OC#N)cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-12-7-4-8(13-2)9(14-5-11)3-6(7)10/h3-4H,1-2H3
InChIKeyCBHSXEAFAURULF-UHFFFAOYSA-N
XLogP2.22
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.22
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-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
CID 145348564
(2-chloro-4-methylphenyl) cyanate
CID 139562041
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514493
1,5-dichloro-2-methoxy-4-propan-2-yloxybenzene
CID 153108822
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-(2,5-dichloro-4-methoxyphenyl)-2-methoxyethanamine
CID 82297325
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
CID 155326331

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,4-dimethoxyphenyl) cyanate?
The IUPAC name of (5-chloro-2,4-dimethoxyphenyl) cyanate (CID 138585802) is (5-chloro-2,4-dimethoxyphenyl) cyanate.
What is the SMILES notation for (5-chloro-2,4-dimethoxyphenyl) cyanate?
The canonical SMILES for (5-chloro-2,4-dimethoxyphenyl) cyanate is COc1cc(OC)c(OC#N)cc1Cl.
What is the InChIKey of (5-chloro-2,4-dimethoxyphenyl) cyanate?
The InChIKey is CBHSXEAFAURULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-12-7-4-8(13-2)9(14-5-11)3-6(7)10/h3-4H,1-2H3.
What are the key properties of (5-chloro-2,4-dimethoxyphenyl) cyanate?
(5-chloro-2,4-dimethoxyphenyl) cyanate has a molecular weight of 213.62 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,4-dimethoxyphenyl) cyanate is sourced from PubChem (CID 138585802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).