4-(3-formyl-4-methoxyphenyl)but-3-enenitrile

C12H11NO2 — CID 170799939

IUPAC4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
SMILESCOc1ccc(C=CCC#N)cc1C=O
InChIInChI=1S/C12H11NO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3H2,1H3
InChIKeySSUWQXXPCQOLHA-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.43
Rot. Bonds4

About 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile

4-(3-formyl-4-methoxyphenyl)but-3-enenitrile (PubChem CID 170799939) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
PubChem CID170799939
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
SMILESCOc1ccc(C=CCC#N)cc1C=O
InChIInChI=1S/C12H11NO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3H2,1H3
InChIKeySSUWQXXPCQOLHA-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.43
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

5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
CID 170499390
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
4-(5-formyl-2-methylphenyl)but-3-enenitrile
CID 170799601
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
2-(hydroxymethyl)-2-methylpropane-1,3-diol;4-methoxybenzene-1,3-dicarbaldehyde
CID 174155559
4-(2-methoxyquinolin-6-yl)but-3-enenitrile
CID 170800489
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile?
The IUPAC name of 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile (CID 170799939) is 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile?
The canonical SMILES for 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile is COc1ccc(C=CCC#N)cc1C=O.
What is the InChIKey of 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile?
The InChIKey is SSUWQXXPCQOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3H2,1H3.
What are the key properties of 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile?
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile has a molecular weight of 201.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-methoxyphenyl)but-3-enenitrile is sourced from PubChem (CID 170799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).