3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile

C12H11NO3 — CID 169484202

IUPAC3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=O)cc(OC)c1C=CC#N
InChIInChI=1S/C12H11NO3/c1-15-11-6-9(8-14)7-12(16-2)10(11)4-3-5-13/h3-4,6-8H,1-2H3
InChIKeyZBQPRLOVCBGSLX-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.05
Rot. Bonds4

About 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile

3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 169484202) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
PubChem CID169484202
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=O)cc(OC)c1C=CC#N
InChIInChI=1S/C12H11NO3/c1-15-11-6-9(8-14)7-12(16-2)10(11)4-3-5-13/h3-4,6-8H,1-2H3
InChIKeyZBQPRLOVCBGSLX-UHFFFAOYSA-N
XLogP2.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 86662889
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
N-(4-formyl-2,6-dimethoxyphenyl)formamide
CID 21281019

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile (CID 169484202) is 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile is COc1cc(C=O)cc(OC)c1C=CC#N.
What is the InChIKey of 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is ZBQPRLOVCBGSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-11-6-9(8-14)7-12(16-2)10(11)4-3-5-13/h3-4,6-8H,1-2H3.
What are the key properties of 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile?
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 217.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169484202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).