4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile

C15H19NO3 — CID 116521820

IUPAC4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C15H19NO3/c1-15(2)7-6-12(19-15)10-18-13-5-4-11(9-16)8-14(13)17-3/h4-5,8,12H,6-7,10H2,1-3H3
InChIKeyBZAHLJORQFTGRG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.90
Rot. Bonds4

About 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile

4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile (PubChem CID 116521820) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
PubChem CID116521820
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C15H19NO3/c1-15(2)7-6-12(19-15)10-18-13-5-4-11(9-16)8-14(13)17-3/h4-5,8,12H,6-7,10H2,1-3H3
InChIKeyBZAHLJORQFTGRG-UHFFFAOYSA-N
XLogP2.90
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 104889481
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
1-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-methoxyphenyl]propan-2-amine
CID 116523105
4-[(1-aminocyclopropyl)methoxy]-3-methoxybenzonitrile
CID 117053087
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxybenzoic acid
CID 116520659
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxyphenyl]propan-2-amine
CID 116523092
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520805

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile (CID 116521820) is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC1CCC(C)(C)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile?
The InChIKey is BZAHLJORQFTGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)7-6-12(19-15)10-18-13-5-4-11(9-16)8-14(13)17-3/h4-5,8,12H,6-7,10H2,1-3H3.
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile?
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 116521820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).