3-ethynyl-N,5-dimethylbenzamide

C11H11NO — CID 155920718

IUPAC3-ethynyl-N,5-dimethylbenzamide
SMILESC#Cc1cc(C)cc(C(=O)NC)c1
InChIInChI=1S/C11H11NO/c1-4-9-5-8(2)6-10(7-9)11(13)12-3/h1,5-7H,2-3H3,(H,12,13)
InChIKeyNFOZTQQHOUXGDM-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.34
Rot. Bonds1

About 3-ethynyl-N,5-dimethylbenzamide

3-ethynyl-N,5-dimethylbenzamide (PubChem CID 155920718) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-ethynyl-N,5-dimethylbenzamide.

Molecular Properties

Compound Name3-ethynyl-N,5-dimethylbenzamide
PubChem CID155920718
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-ethynyl-N,5-dimethylbenzamide
SMILESC#Cc1cc(C)cc(C(=O)NC)c1
InChIInChI=1S/C11H11NO/c1-4-9-5-8(2)6-10(7-9)11(13)12-3/h1,5-7H,2-3H3,(H,12,13)
InChIKeyNFOZTQQHOUXGDM-UHFFFAOYSA-N
XLogP1.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,3,5-trimethylbenzamide;hydrochloride
CID 139561221
4-ethynyl-N-methylbenzamide
CID 14596430
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
N,3-dimethyl-5-(methylamino)benzamide
CID 88971249
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
1,3-diethynyl-5-methylbenzene
CID 45079326
1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide
CID 160815959
3-cyano-N-methoxy-5-methylbenzamide
CID 141176144
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
CID 59266301
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N,5-dimethylbenzamide?
The IUPAC name of 3-ethynyl-N,5-dimethylbenzamide (CID 155920718) is 3-ethynyl-N,5-dimethylbenzamide.
What is the SMILES notation for 3-ethynyl-N,5-dimethylbenzamide?
The canonical SMILES for 3-ethynyl-N,5-dimethylbenzamide is C#Cc1cc(C)cc(C(=O)NC)c1.
What is the InChIKey of 3-ethynyl-N,5-dimethylbenzamide?
The InChIKey is NFOZTQQHOUXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-4-9-5-8(2)6-10(7-9)11(13)12-3/h1,5-7H,2-3H3,(H,12,13).
What are the key properties of 3-ethynyl-N,5-dimethylbenzamide?
3-ethynyl-N,5-dimethylbenzamide has a molecular weight of 173.21 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N,5-dimethylbenzamide is sourced from PubChem (CID 155920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).