4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide

C14H16ClNO — CID 170499934

IUPAC4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(C=CCCCl)cc1
InChIInChI=1S/C14H16ClNO/c15-10-2-1-3-11-4-6-12(7-5-11)14(17)16-13-8-9-13/h1,3-7,13H,2,8-10H2,(H,16,17)
InChIKeyJMRLZNLXJUTLPF-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.22
Rot. Bonds5

About 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide

4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide (PubChem CID 170499934) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide
PubChem CID170499934
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(C=CCCCl)cc1
InChIInChI=1S/C14H16ClNO/c15-10-2-1-3-11-4-6-12(7-5-11)14(17)16-13-8-9-13/h1,3-7,13H,2,8-10H2,(H,16,17)
InChIKeyJMRLZNLXJUTLPF-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide?
The IUPAC name of 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide (CID 170499934) is 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(C=CCCCl)cc1.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide?
The InChIKey is JMRLZNLXJUTLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-10-2-1-3-11-4-6-12(7-5-11)14(17)16-13-8-9-13/h1,3-7,13H,2,8-10H2,(H,16,17).
What are the key properties of 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide?
4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide has a molecular weight of 249.74 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-N-cyclopropylbenzamide is sourced from PubChem (CID 170499934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).