N-but-3-ynyl-3-chloro-5-methylbenzamide

C12H12ClNO — CID 81002293

IUPACN-but-3-ynyl-3-chloro-5-methylbenzamide
SMILESC#CCCNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-3-4-5-14-12(15)10-6-9(2)7-11(13)8-10/h1,6-8H,4-5H2,2H3,(H,14,15)
InChIKeyLZMFPUVTDRBXPI-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.40
Rot. Bonds3

About N-but-3-ynyl-3-chloro-5-methylbenzamide

N-but-3-ynyl-3-chloro-5-methylbenzamide (PubChem CID 81002293) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is N-but-3-ynyl-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-3-chloro-5-methylbenzamide
PubChem CID81002293
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC NameN-but-3-ynyl-3-chloro-5-methylbenzamide
SMILESC#CCCNC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-3-4-5-14-12(15)10-6-9(2)7-11(13)8-10/h1,6-8H,4-5H2,2H3,(H,14,15)
InChIKeyLZMFPUVTDRBXPI-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
3-chloro-5-methyl-N-(2-oxopropyl)benzamide
CID 81323572
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
3-chloro-N-(5-hydroxy-4-methylpentyl)-5-methylbenzamide
CID 113340834
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
N-but-3-yn-2-yl-3-chloro-5-methylbenzamide
CID 114389858
3-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylbenzamide
CID 115306479
3,5-dichloro-N-propylbenzamide
CID 2767298
3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide
CID 106222478

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-chloro-5-methylbenzamide?
The IUPAC name of N-but-3-ynyl-3-chloro-5-methylbenzamide (CID 81002293) is N-but-3-ynyl-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-but-3-ynyl-3-chloro-5-methylbenzamide?
The canonical SMILES for N-but-3-ynyl-3-chloro-5-methylbenzamide is C#CCCNC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of N-but-3-ynyl-3-chloro-5-methylbenzamide?
The InChIKey is LZMFPUVTDRBXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-3-4-5-14-12(15)10-6-9(2)7-11(13)8-10/h1,6-8H,4-5H2,2H3,(H,14,15).
What are the key properties of N-but-3-ynyl-3-chloro-5-methylbenzamide?
N-but-3-ynyl-3-chloro-5-methylbenzamide has a molecular weight of 221.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-chloro-5-methylbenzamide is sourced from PubChem (CID 81002293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).