N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide

C13H13ClN2O — CID 170488654

IUPACN-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C13H13ClN2O/c1-10(17)16-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyHLAKGBIHEADUNR-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide

N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide (PubChem CID 170488654) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
PubChem CID170488654
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C13H13ClN2O/c1-10(17)16-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyHLAKGBIHEADUNR-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide (CID 170488654) is N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(Cl)c(C#N)c1.
What is the InChIKey of N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide?
The InChIKey is HLAKGBIHEADUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-10(17)16-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide?
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide has a molecular weight of 248.71 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).