2-methoxy-4,6-dimethylbenzonitrile oxide

C10H11NO2 — CID 13237456

IUPAC2-methoxy-4,6-dimethylbenzonitrile oxide
SMILESCOc1cc(C)cc(C)c1C#[N+][O-]
InChIInChI=1S/C10H11NO2/c1-7-4-8(2)9(6-11-12)10(5-7)13-3/h4-5H,1-3H3
InChIKeyVXSQRWTTZQEQTQ-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.49
Rot. Bonds1

About 2-methoxy-4,6-dimethylbenzonitrile oxide

2-methoxy-4,6-dimethylbenzonitrile oxide (PubChem CID 13237456) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-methoxy-4,6-dimethylbenzonitrile oxide.

Molecular Properties

Compound Name2-methoxy-4,6-dimethylbenzonitrile oxide
PubChem CID13237456
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-methoxy-4,6-dimethylbenzonitrile oxide
SMILESCOc1cc(C)cc(C)c1C#[N+][O-]
InChIInChI=1S/C10H11NO2/c1-7-4-8(2)9(6-11-12)10(5-7)13-3/h4-5H,1-3H3
InChIKeyVXSQRWTTZQEQTQ-UHFFFAOYSA-N
XLogP2.49
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
2-ethyl-1-methoxy-3,5-dimethylbenzene;propane
CID 170973865
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
methyl 2-methoxy-N,4,6-trimethylbenzenecarboximidothioate
CID 116828033
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039
N-ethyl-1-(2-methoxy-4,6-dimethylphenyl)ethanamine
CID 106680438
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,6-dimethylbenzonitrile oxide?
The IUPAC name of 2-methoxy-4,6-dimethylbenzonitrile oxide (CID 13237456) is 2-methoxy-4,6-dimethylbenzonitrile oxide.
What is the SMILES notation for 2-methoxy-4,6-dimethylbenzonitrile oxide?
The canonical SMILES for 2-methoxy-4,6-dimethylbenzonitrile oxide is COc1cc(C)cc(C)c1C#[N+][O-].
What is the InChIKey of 2-methoxy-4,6-dimethylbenzonitrile oxide?
The InChIKey is VXSQRWTTZQEQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-4-8(2)9(6-11-12)10(5-7)13-3/h4-5H,1-3H3.
What are the key properties of 2-methoxy-4,6-dimethylbenzonitrile oxide?
2-methoxy-4,6-dimethylbenzonitrile oxide has a molecular weight of 177.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,6-dimethylbenzonitrile oxide is sourced from PubChem (CID 13237456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).