5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile

C12H13NO3 — CID 54315342

IUPAC5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
SMILESCOc1ccc(OC(C)(C)C=O)c(C#N)c1
InChIInChI=1S/C12H13NO3/c1-12(2,8-14)16-11-5-4-10(15-3)6-9(11)7-13/h4-6,8H,1-3H3
InChIKeySNTPNNKJGIQSHM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.92
Rot. Bonds4

About 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile

5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile (PubChem CID 54315342) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
PubChem CID54315342
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile
SMILESCOc1ccc(OC(C)(C)C=O)c(C#N)c1
InChIInChI=1S/C12H13NO3/c1-12(2,8-14)16-11-5-4-10(15-3)6-9(11)7-13/h4-6,8H,1-3H3
InChIKeySNTPNNKJGIQSHM-UHFFFAOYSA-N
XLogP1.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 157150366
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4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
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2-methoxy-5-(4-methoxyphenyl)benzonitrile
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2-(2,5-dimethoxyphenyl)-2-methylpropanal
CID 82077627
4-methoxy-2-[(E)-2-methoxyethenyl]benzonitrile
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4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
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5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
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2-(aminomethyl)-4-methoxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile?
The IUPAC name of 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile (CID 54315342) is 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile.
What is the SMILES notation for 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile?
The canonical SMILES for 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile is COc1ccc(OC(C)(C)C=O)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile?
The InChIKey is SNTPNNKJGIQSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2,8-14)16-11-5-4-10(15-3)6-9(11)7-13/h4-6,8H,1-3H3.
What are the key properties of 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile?
5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methyl-1-oxopropan-2-yl)oxybenzonitrile is sourced from PubChem (CID 54315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).