4-(2,3,5-trichlorophenyl)but-3-ynamide

C10H6Cl3NO — CID 170472839

IUPAC4-(2,3,5-trichlorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H6Cl3NO/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h4-5H,3H2,(H2,14,15)
InChIKeyQVWBFNHVDMRPIG-UHFFFAOYSA-N
MW262.52 g/mol
LogP2.87
Rot. Bonds1

About 4-(2,3,5-trichlorophenyl)but-3-ynamide

4-(2,3,5-trichlorophenyl)but-3-ynamide (PubChem CID 170472839) has the molecular formula C10H6Cl3NO and a molecular weight of 262.52 g/mol. Its IUPAC name is 4-(2,3,5-trichlorophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2,3,5-trichlorophenyl)but-3-ynamide
PubChem CID170472839
Molecular FormulaC10H6Cl3NO
Molecular Weight262.52 g/mol
Exact Mass260.95
IUPAC Name4-(2,3,5-trichlorophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H6Cl3NO/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h4-5H,3H2,(H2,14,15)
InChIKeyQVWBFNHVDMRPIG-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
CID 170473099
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
4-(4,5-diamino-2-methylphenyl)but-3-ynamide
CID 170472996
4-(3-amino-5-chloro-2-pyridinyl)but-3-ynamide
CID 170472669
4-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
4-phenanthren-9-ylbut-3-ynamide
CID 170474048
4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5-trichlorophenyl)but-3-ynamide?
The IUPAC name of 4-(2,3,5-trichlorophenyl)but-3-ynamide (CID 170472839) is 4-(2,3,5-trichlorophenyl)but-3-ynamide.
What is the SMILES notation for 4-(2,3,5-trichlorophenyl)but-3-ynamide?
The canonical SMILES for 4-(2,3,5-trichlorophenyl)but-3-ynamide is NC(=O)CC#Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 4-(2,3,5-trichlorophenyl)but-3-ynamide?
The InChIKey is QVWBFNHVDMRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NO/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h4-5H,3H2,(H2,14,15).
What are the key properties of 4-(2,3,5-trichlorophenyl)but-3-ynamide?
4-(2,3,5-trichlorophenyl)but-3-ynamide has a molecular weight of 262.52 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5-trichlorophenyl)but-3-ynamide is sourced from PubChem (CID 170472839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).