2-tert-butyl-5-(methoxymethoxy)benzonitrile

C13H17NO2 — CID 146376695

IUPAC2-tert-butyl-5-(methoxymethoxy)benzonitrile
SMILESCOCOc1ccc(C(C)(C)C)c(C#N)c1
InChIInChI=1S/C13H17NO2/c1-13(2,3)12-6-5-11(16-9-15-4)7-10(12)8-14/h5-7H,9H2,1-4H3
InChIKeyFXLJBOGPEPZNLH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.84
Rot. Bonds3

About 2-tert-butyl-5-(methoxymethoxy)benzonitrile

2-tert-butyl-5-(methoxymethoxy)benzonitrile (PubChem CID 146376695) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-tert-butyl-5-(methoxymethoxy)benzonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-(methoxymethoxy)benzonitrile
PubChem CID146376695
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-tert-butyl-5-(methoxymethoxy)benzonitrile
SMILESCOCOc1ccc(C(C)(C)C)c(C#N)c1
InChIInChI=1S/C13H17NO2/c1-13(2,3)12-6-5-11(16-9-15-4)7-10(12)8-14/h5-7H,9H2,1-4H3
InChIKeyFXLJBOGPEPZNLH-UHFFFAOYSA-N
XLogP2.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-fluoro-4-(methoxymethoxy)benzene
CID 146377288
1,4-bis(methoxymethoxy)benzene
CID 542643
2-(4-tert-butyl-3-iodophenoxy)acetonitrile
CID 146376692
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide
CID 23691457
8-bromo-6-(methoxymethoxy)naphthalene-1-carbonitrile
CID 168966402
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
2-(methoxymethoxymethyl)-4-phenylmethoxybenzonitrile
CID 138974840
3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile
CID 67127898
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(methoxymethoxy)benzonitrile?
The IUPAC name of 2-tert-butyl-5-(methoxymethoxy)benzonitrile (CID 146376695) is 2-tert-butyl-5-(methoxymethoxy)benzonitrile.
What is the SMILES notation for 2-tert-butyl-5-(methoxymethoxy)benzonitrile?
The canonical SMILES for 2-tert-butyl-5-(methoxymethoxy)benzonitrile is COCOc1ccc(C(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-tert-butyl-5-(methoxymethoxy)benzonitrile?
The InChIKey is FXLJBOGPEPZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)12-6-5-11(16-9-15-4)7-10(12)8-14/h5-7H,9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(methoxymethoxy)benzonitrile?
2-tert-butyl-5-(methoxymethoxy)benzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(methoxymethoxy)benzonitrile is sourced from PubChem (CID 146376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).