2-(4-formyl-3-methoxyphenyl)acetonitrile

C10H9NO2 — CID 21348723

IUPAC2-(4-formyl-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)ccc1C=O
InChIInChI=1S/C10H9NO2/c1-13-10-6-8(4-5-11)2-3-9(10)7-12/h2-3,6-7H,4H2,1H3
InChIKeyCTMONEAFVOZEOS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.57
Rot. Bonds3

About 2-(4-formyl-3-methoxyphenyl)acetonitrile

2-(4-formyl-3-methoxyphenyl)acetonitrile (PubChem CID 21348723) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-formyl-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-formyl-3-methoxyphenyl)acetonitrile
PubChem CID21348723
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-formyl-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)ccc1C=O
InChIInChI=1S/C10H9NO2/c1-13-10-6-8(4-5-11)2-3-9(10)7-12/h2-3,6-7H,4H2,1H3
InChIKeyCTMONEAFVOZEOS-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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

4-(chloromethyl)-2-methoxybenzaldehyde
CID 141225522
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761
2-(4-ethenoxy-3-methoxyphenyl)acetonitrile
CID 123266381
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxybenzaldehyde
CID 19348493
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-formyl-3-methoxyphenyl)acetonitrile (CID 21348723) is 2-(4-formyl-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-formyl-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-formyl-3-methoxyphenyl)acetonitrile is COc1cc(CC#N)ccc1C=O.
What is the InChIKey of 2-(4-formyl-3-methoxyphenyl)acetonitrile?
The InChIKey is CTMONEAFVOZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10-6-8(4-5-11)2-3-9(10)7-12/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-(4-formyl-3-methoxyphenyl)acetonitrile?
2-(4-formyl-3-methoxyphenyl)acetonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 21348723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).