2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile

C12H15ClN2O — CID 115130807

IUPAC2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NCC#N
InChIInChI=1S/C12H15ClN2O/c1-7-8(2)12(16-4)11(15-6-5-14)9(3)10(7)13/h15H,6H2,1-4H3
InChIKeyQHYLCTVGPMVWQR-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.21
Rot. Bonds3

About 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile

2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile (PubChem CID 115130807) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile
PubChem CID115130807
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NCC#N
InChIInChI=1S/C12H15ClN2O/c1-7-8(2)12(16-4)11(15-6-5-14)9(3)10(7)13/h15H,6H2,1-4H3
InChIKeyQHYLCTVGPMVWQR-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile (CID 115130807) is 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile is COc1c(C)c(C)c(Cl)c(C)c1NCC#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile?
The InChIKey is QHYLCTVGPMVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-7-8(2)12(16-4)11(15-6-5-14)9(3)10(7)13/h15H,6H2,1-4H3.
What are the key properties of 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile?
2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile has a molecular weight of 238.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-3,4,6-trimethylanilino)acetonitrile is sourced from PubChem (CID 115130807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).