4-ethynyl-N-methylbenzamide

C10H9NO — CID 14596430

IUPAC4-ethynyl-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C10H9NO/c1-3-8-4-6-9(7-5-8)10(12)11-2/h1,4-7H,2H3,(H,11,12)
InChIKeyNBCJXPFAQLERKD-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.03
Rot. Bonds1

About 4-ethynyl-N-methylbenzamide

4-ethynyl-N-methylbenzamide (PubChem CID 14596430) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-ethynyl-N-methylbenzamide.

Molecular Properties

Compound Name4-ethynyl-N-methylbenzamide
PubChem CID14596430
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name4-ethynyl-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C10H9NO/c1-3-8-4-6-9(7-5-8)10(12)11-2/h1,4-7H,2H3,(H,11,12)
InChIKeyNBCJXPFAQLERKD-UHFFFAOYSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.03
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

ethane;4-ethynyl-N-methylbenzamide
CID 178156727
methyl 4-ethynylbenzoate
CID 640163
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
3-ethynyl-N,5-dimethylbenzamide
CID 155920718
2-(4-ethynylphenyl)-2-oxoacetaldehyde
CID 175161680
4-bromo-N-tert-butylbenzamide;N-tert-butyl-4-ethynylbenzamide
CID 158634627
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-ethynylbenzoic acid;hydrochloride
CID 87425407
N-methyl-4-(2-trimethylsilylethynyl)benzamide
CID 68847986
N-methylbenzamide
CID 11954

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-methylbenzamide?
The IUPAC name of 4-ethynyl-N-methylbenzamide (CID 14596430) is 4-ethynyl-N-methylbenzamide.
What is the SMILES notation for 4-ethynyl-N-methylbenzamide?
The canonical SMILES for 4-ethynyl-N-methylbenzamide is C#Cc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-ethynyl-N-methylbenzamide?
The InChIKey is NBCJXPFAQLERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-3-8-4-6-9(7-5-8)10(12)11-2/h1,4-7H,2H3,(H,11,12).
What are the key properties of 4-ethynyl-N-methylbenzamide?
4-ethynyl-N-methylbenzamide has a molecular weight of 159.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-methylbenzamide is sourced from PubChem (CID 14596430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).