N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide

C13H12N2O2 — CID 114208835

IUPACN-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H12N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h1,4-5,9,16H,7-8H2,2H3
InChIKeyKXHUANSWCPUOPA-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.30
Rot. Bonds3

About N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide

N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide (PubChem CID 114208835) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
PubChem CID114208835
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC#N)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H12N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h1,4-5,9,16H,7-8H2,2H3
InChIKeyKXHUANSWCPUOPA-UHFFFAOYSA-N
XLogP1.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
CID 113341373
N,N-diethyl-4-hydroxy-2-methylbenzamide
CID 103863610
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
N-(4-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865446
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
2-amino-N,N-bis(cyanomethyl)-5-methylbenzamide
CID 62508953
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide (CID 114208835) is N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide is C#CCN(CC#N)C(=O)c1ccc(O)cc1C.
What is the InChIKey of N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide?
The InChIKey is KXHUANSWCPUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h1,4-5,9,16H,7-8H2,2H3.
What are the key properties of N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide?
N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide has a molecular weight of 228.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 114208835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).