2-(2-methylphenoxy)-3-oxopropanenitrile

C10H9NO2 — CID 174987130

IUPAC2-(2-methylphenoxy)-3-oxopropanenitrile
SMILESCc1ccccc1OC(C#N)C=O
InChIInChI=1S/C10H9NO2/c1-8-4-2-3-5-10(8)13-9(6-11)7-12/h2-5,7,9H,1H3
InChIKeyISZFRIVWNVEBSI-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.46
Rot. Bonds3

About 2-(2-methylphenoxy)-3-oxopropanenitrile

2-(2-methylphenoxy)-3-oxopropanenitrile (PubChem CID 174987130) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-methylphenoxy)-3-oxopropanenitrile
PubChem CID174987130
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(2-methylphenoxy)-3-oxopropanenitrile
SMILESCc1ccccc1OC(C#N)C=O
InChIInChI=1S/C10H9NO2/c1-8-4-2-3-5-10(8)13-9(6-11)7-12/h2-5,7,9H,1H3
InChIKeyISZFRIVWNVEBSI-UHFFFAOYSA-N
XLogP1.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
1-(1-iodoethoxy)-2-methylbenzene
CID 135136268
1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene
CID 125475972
2-(4-ethylsulfonylphenyl)-2-(2-methylphenoxy)acetaldehyde
CID 145181222
1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
CID 21326042
CID 174286143
CID 174286143
(2S)-2-(2-methylphenoxy)propanoate
CID 6957172
(2S)-3-methyl-2-(2-methylphenyl)butanenitrile
CID 92978892
1-methyl-2-propan-2-yloxybenzene;trichlororuthenium
CID 175208112
2,2-bis(2-methylphenoxy)ethylphosphane
CID 175048136
2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
1-methyl-2-(1,2,2,2-tetrafluoroethoxy)benzene
CID 57121963

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-3-oxopropanenitrile?
The IUPAC name of 2-(2-methylphenoxy)-3-oxopropanenitrile (CID 174987130) is 2-(2-methylphenoxy)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-methylphenoxy)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-methylphenoxy)-3-oxopropanenitrile is Cc1ccccc1OC(C#N)C=O.
What is the InChIKey of 2-(2-methylphenoxy)-3-oxopropanenitrile?
The InChIKey is ISZFRIVWNVEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-8-4-2-3-5-10(8)13-9(6-11)7-12/h2-5,7,9H,1H3.
What are the key properties of 2-(2-methylphenoxy)-3-oxopropanenitrile?
2-(2-methylphenoxy)-3-oxopropanenitrile has a molecular weight of 175.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-3-oxopropanenitrile is sourced from PubChem (CID 174987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).