2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile

C11H11NO2 — CID 171022535

IUPAC2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
SMILESCOc1cc(C)cc(CC#N)c1C=O
InChIInChI=1S/C11H11NO2/c1-8-5-9(3-4-12)10(7-13)11(6-8)14-2/h5-7H,3H2,1-2H3
InChIKeyNNIBQNMARDTBEW-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.88
Rot. Bonds3

About 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile

2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile (PubChem CID 171022535) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
PubChem CID171022535
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
SMILESCOc1cc(C)cc(CC#N)c1C=O
InChIInChI=1S/C11H11NO2/c1-8-5-9(3-4-12)10(7-13)11(6-8)14-2/h5-7H,3H2,1-2H3
InChIKeyNNIBQNMARDTBEW-UHFFFAOYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.88
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

2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
2-fluoro-6-methoxy-4-methylbenzaldehyde
CID 74891129
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile
CID 170886230
2-ethyl-6-methoxy-4-methylphenol
CID 23597037
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)acetonitrile
CID 82492794
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)acetonitrile
CID 117282299

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile (CID 171022535) is 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile is COc1cc(C)cc(CC#N)c1C=O.
What is the InChIKey of 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile?
The InChIKey is NNIBQNMARDTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-5-9(3-4-12)10(7-13)11(6-8)14-2/h5-7H,3H2,1-2H3.
What are the key properties of 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile?
2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 171022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).