4-methoxy(13C)benzonitrile

C8H7NO — CID 175991125

IUPAC4-methoxy(13C)benzonitrile
SMILESCOc1ccc([13C]#N)cc1
InChIInChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i6+1
InChIKeyXDJAAZYHCCRJOK-PTQBSOBMSA-N
MW134.14 g/mol
LogP1.57
Rot. Bonds1

About 4-methoxy(13C)benzonitrile

4-methoxy(13C)benzonitrile (PubChem CID 175991125) has the molecular formula C8H7NO and a molecular weight of 134.14 g/mol. Its IUPAC name is 4-methoxy(13C)benzonitrile.

Molecular Properties

Compound Name4-methoxy(13C)benzonitrile
PubChem CID175991125
Molecular FormulaC8H7NO
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name4-methoxy(13C)benzonitrile
SMILESCOc1ccc([13C]#N)cc1
InChIInChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i6+1
InChIKeyXDJAAZYHCCRJOK-PTQBSOBMSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
CID 69096634
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 139057561
azane;benzene-1,4-dicarbonitrile
CID 174336566
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349

Frequently Asked Questions

What is the IUPAC name of 4-methoxy(13C)benzonitrile?
The IUPAC name of 4-methoxy(13C)benzonitrile (CID 175991125) is 4-methoxy(13C)benzonitrile.
What is the SMILES notation for 4-methoxy(13C)benzonitrile?
The canonical SMILES for 4-methoxy(13C)benzonitrile is COc1ccc([13C]#N)cc1.
What is the InChIKey of 4-methoxy(13C)benzonitrile?
The InChIKey is XDJAAZYHCCRJOK-PTQBSOBMSA-N. The full InChI is InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3/i6+1.
What are the key properties of 4-methoxy(13C)benzonitrile?
4-methoxy(13C)benzonitrile has a molecular weight of 134.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy(13C)benzonitrile is sourced from PubChem (CID 175991125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).