2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile

C11H11NO3 — CID 117293177

IUPAC2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(C=O)cc(CC#N)c1OC
InChIInChI=1S/C11H11NO3/c1-14-10-6-8(7-13)5-9(3-4-12)11(10)15-2/h5-7H,3H2,1-2H3
InChIKeyLCJGJURFTJLWSM-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.58
Rot. Bonds4

About 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile

2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile (PubChem CID 117293177) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
PubChem CID117293177
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(C=O)cc(CC#N)c1OC
InChIInChI=1S/C11H11NO3/c1-14-10-6-8(7-13)5-9(3-4-12)11(10)15-2/h5-7H,3H2,1-2H3
InChIKeyLCJGJURFTJLWSM-UHFFFAOYSA-N
XLogP1.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.58
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

3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838
3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde
CID 117320008
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 43516619
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
CID 171022535
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile (CID 117293177) is 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile is COc1cc(C=O)cc(CC#N)c1OC.
What is the InChIKey of 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile?
The InChIKey is LCJGJURFTJLWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-14-10-6-8(7-13)5-9(3-4-12)11(10)15-2/h5-7H,3H2,1-2H3.
What are the key properties of 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile?
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 117293177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).