4-(3-formyl-5-methylphenyl)but-3-ynamide

C12H11NO2 — CID 170472962

IUPAC4-(3-formyl-5-methylphenyl)but-3-ynamide
SMILESCc1cc(C#CCC(N)=O)cc(C=O)c1
InChIInChI=1S/C12H11NO2/c1-9-5-10(3-2-4-12(13)15)7-11(6-9)8-14/h5-8H,4H2,1H3,(H2,13,15)
InChIKeyBZUHPUGEQGQBLU-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.03
Rot. Bonds2

About 4-(3-formyl-5-methylphenyl)but-3-ynamide

4-(3-formyl-5-methylphenyl)but-3-ynamide (PubChem CID 170472962) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3-formyl-5-methylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-formyl-5-methylphenyl)but-3-ynamide
PubChem CID170472962
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3-formyl-5-methylphenyl)but-3-ynamide
SMILESCc1cc(C#CCC(N)=O)cc(C=O)c1
InChIInChI=1S/C12H11NO2/c1-9-5-10(3-2-4-12(13)15)7-11(6-9)8-14/h5-8H,4H2,1H3,(H2,13,15)
InChIKeyBZUHPUGEQGQBLU-UHFFFAOYSA-N
XLogP1.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
9H-fluoren-9-ylmethyl N-[4-(3-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170460664
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-[4-[(E)-3-oxoprop-1-enyl]phenyl]but-3-ynamide
CID 170473357
4-(3-formyl-1H-indol-6-yl)but-3-ynamide
CID 170473819
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
CID 169486823
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-5-methylphenyl)but-3-ynamide?
The IUPAC name of 4-(3-formyl-5-methylphenyl)but-3-ynamide (CID 170472962) is 4-(3-formyl-5-methylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(3-formyl-5-methylphenyl)but-3-ynamide?
The canonical SMILES for 4-(3-formyl-5-methylphenyl)but-3-ynamide is Cc1cc(C#CCC(N)=O)cc(C=O)c1.
What is the InChIKey of 4-(3-formyl-5-methylphenyl)but-3-ynamide?
The InChIKey is BZUHPUGEQGQBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9-5-10(3-2-4-12(13)15)7-11(6-9)8-14/h5-8H,4H2,1H3,(H2,13,15).
What are the key properties of 4-(3-formyl-5-methylphenyl)but-3-ynamide?
4-(3-formyl-5-methylphenyl)but-3-ynamide has a molecular weight of 201.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-5-methylphenyl)but-3-ynamide is sourced from PubChem (CID 170472962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).