2-ethynyl-N,N,3-trimethylbenzamide

C12H13NO — CID 169452057

IUPAC2-ethynyl-N,N,3-trimethylbenzamide
SMILESC#Cc1c(C)cccc1C(=O)N(C)C
InChIInChI=1S/C12H13NO/c1-5-10-9(2)7-6-8-11(10)12(14)13(3)4/h1,6-8H,2-4H3
InChIKeyNGWUGIJGFZLGBD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.68
Rot. Bonds1

About 2-ethynyl-N,N,3-trimethylbenzamide

2-ethynyl-N,N,3-trimethylbenzamide (PubChem CID 169452057) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-ethynyl-N,N,3-trimethylbenzamide.

Molecular Properties

Compound Name2-ethynyl-N,N,3-trimethylbenzamide
PubChem CID169452057
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-ethynyl-N,N,3-trimethylbenzamide
SMILESC#Cc1c(C)cccc1C(=O)N(C)C
InChIInChI=1S/C12H13NO/c1-5-10-9(2)7-6-8-11(10)12(14)13(3)4/h1,6-8H,2-4H3
InChIKeyNGWUGIJGFZLGBD-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(2-methylanilino)benzamide
CID 11402568
N-(3,3-difluorocyclobutyl)-2-ethynyl-3-methylbenzamide
CID 169452053
N-iodo-N,2-dimethylbenzamide
CID 143099347
2-amino-3-chloro-N,N-dimethylbenzamide
CID 68799362
3-dimethylarsanyl-N,N,2-trimethylbenzamide
CID 87584443
2-bromo-3-iodo-N,N-dimethylbenzamide
CID 171921432
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
N,N-dimethyl-2-(prop-2-ynylamino)benzamide
CID 63953084
4-ethynyl-N,N,3-trimethylbenzamide
CID 154827540
2-ethynyl-3-methylbenzonitrile
CID 173092424
2-(2-chlorophenyl)-N,N-dimethylbenzamide
CID 175929167
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N,N,3-trimethylbenzamide?
The IUPAC name of 2-ethynyl-N,N,3-trimethylbenzamide (CID 169452057) is 2-ethynyl-N,N,3-trimethylbenzamide.
What is the SMILES notation for 2-ethynyl-N,N,3-trimethylbenzamide?
The canonical SMILES for 2-ethynyl-N,N,3-trimethylbenzamide is C#Cc1c(C)cccc1C(=O)N(C)C.
What is the InChIKey of 2-ethynyl-N,N,3-trimethylbenzamide?
The InChIKey is NGWUGIJGFZLGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-5-10-9(2)7-6-8-11(10)12(14)13(3)4/h1,6-8H,2-4H3.
What are the key properties of 2-ethynyl-N,N,3-trimethylbenzamide?
2-ethynyl-N,N,3-trimethylbenzamide has a molecular weight of 187.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N,N,3-trimethylbenzamide is sourced from PubChem (CID 169452057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).