ethane;4-ethynyl-N-methylbenzamide

C12H15NO — CID 178156727

IUPACethane;4-ethynyl-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)NC)cc1.CC
InChIInChI=1S/C10H9NO.C2H6/c1-3-8-4-6-9(7-5-8)10(12)11-2;1-2/h1,4-7H,2H3,(H,11,12);1-2H3
InChIKeySIDKAMOMUCZEBB-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.05
Rot. Bonds1

About ethane;4-ethynyl-N-methylbenzamide

ethane;4-ethynyl-N-methylbenzamide (PubChem CID 178156727) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is ethane;4-ethynyl-N-methylbenzamide.

Molecular Properties

Compound Nameethane;4-ethynyl-N-methylbenzamide
PubChem CID178156727
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Nameethane;4-ethynyl-N-methylbenzamide
SMILESC#Cc1ccc(C(=O)NC)cc1.CC
InChIInChI=1S/C10H9NO.C2H6/c1-3-8-4-6-9(7-5-8)10(12)11-2;1-2/h1,4-7H,2H3,(H,11,12);1-2H3
InChIKeySIDKAMOMUCZEBB-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.05
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

4-ethynyl-N-methylbenzamide
CID 14596430
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
methyl 4-ethynylbenzoate
CID 640163
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
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
N-methyl-4-(2-trimethylsilylethynyl)benzamide
CID 68847986

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethynyl-N-methylbenzamide?
The IUPAC name of ethane;4-ethynyl-N-methylbenzamide (CID 178156727) is ethane;4-ethynyl-N-methylbenzamide.
What is the SMILES notation for ethane;4-ethynyl-N-methylbenzamide?
The canonical SMILES for ethane;4-ethynyl-N-methylbenzamide is C#Cc1ccc(C(=O)NC)cc1.CC.
What is the InChIKey of ethane;4-ethynyl-N-methylbenzamide?
The InChIKey is SIDKAMOMUCZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H6/c1-3-8-4-6-9(7-5-8)10(12)11-2;1-2/h1,4-7H,2H3,(H,11,12);1-2H3.
What are the key properties of ethane;4-ethynyl-N-methylbenzamide?
ethane;4-ethynyl-N-methylbenzamide has a molecular weight of 189.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethynyl-N-methylbenzamide is sourced from PubChem (CID 178156727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).