(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate

C10H10ClNO3 — CID 145348564

IUPAC(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
SMILESCOc1cc(OC)c(Cl)c(OC#N)c1C
InChIInChI=1S/C10H10ClNO3/c1-6-7(13-2)4-8(14-3)9(11)10(6)15-5-12/h4H,1-3H3
InChIKeyCRNHRKMQSSFINM-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.53
Rot. Bonds3

About (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate

(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate (PubChem CID 145348564) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate.

Molecular Properties

Compound Name(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
PubChem CID145348564
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
SMILESCOc1cc(OC)c(Cl)c(OC#N)c1C
InChIInChI=1S/C10H10ClNO3/c1-6-7(13-2)4-8(14-3)9(11)10(6)15-5-12/h4H,1-3H3
InChIKeyCRNHRKMQSSFINM-UHFFFAOYSA-N
XLogP2.53
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.53
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) cyanate
CID 138585802
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
CID 126656983
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
4-chloro-1,3-dimethoxy-2-methyl-5-propan-2-ylbenzene
CID 167036227
1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene
CID 175149276
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
5-chloro-3-methoxy-2-methylaniline
CID 97179579
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate?
The IUPAC name of (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate (CID 145348564) is (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate.
What is the SMILES notation for (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate?
The canonical SMILES for (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate is COc1cc(OC)c(Cl)c(OC#N)c1C.
What is the InChIKey of (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate?
The InChIKey is CRNHRKMQSSFINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-6-7(13-2)4-8(14-3)9(11)10(6)15-5-12/h4H,1-3H3.
What are the key properties of (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate?
(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate has a molecular weight of 227.65 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate is sourced from PubChem (CID 145348564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).