N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide

C12H13BrClNO — CID 170489725

IUPACN-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO/c1-9(16)15-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyQRLLNFZDCZGIQO-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.64
Rot. Bonds4

About N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide

N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide (PubChem CID 170489725) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
PubChem CID170489725
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC NameN-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO/c1-9(16)15-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyQRLLNFZDCZGIQO-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide (CID 170489725) is N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(Cl)ccc1Br.
What is the InChIKey of N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide?
The InChIKey is QRLLNFZDCZGIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-9(16)15-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,15,16).
What are the key properties of N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide?
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide has a molecular weight of 302.60 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).