4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide

C12H13NO2 — CID 101217626

IUPAC4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC#Cc1ccc(C(=O)N[C@H](C)CO)cc1
InChIInChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(15)13-9(2)8-14/h1,4-7,9,14H,8H2,2H3,(H,13,15)/t9-/m1/s1
InChIKeyVACGNUHAZITQGN-SECBINFHSA-N
MW203.24 g/mol
LogP0.78
Rot. Bonds3

About 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide

4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide (PubChem CID 101217626) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
PubChem CID101217626
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC#Cc1ccc(C(=O)N[C@H](C)CO)cc1
InChIInChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(15)13-9(2)8-14/h1,4-7,9,14H,8H2,2H3,(H,13,15)/t9-/m1/s1
InChIKeyVACGNUHAZITQGN-SECBINFHSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
methyl 4-(1-hydroxypropan-2-ylcarbamoyl)benzoate
CID 78857241
4-(chloromethyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 61251276
4-ethynyl-N-methylbenzamide
CID 14596430
N-(1-hydroxypropan-2-yl)-4-propoxybenzamide
CID 43418970
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-(diethylamino)-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79031417
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
4-[(carbamoylamino)methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79027939
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The IUPAC name of 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide (CID 101217626) is 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The canonical SMILES for 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide is C#Cc1ccc(C(=O)N[C@H](C)CO)cc1.
What is the InChIKey of 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The InChIKey is VACGNUHAZITQGN-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(15)13-9(2)8-14/h1,4-7,9,14H,8H2,2H3,(H,13,15)/t9-/m1/s1.
What are the key properties of 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide has a molecular weight of 203.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 101217626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).