N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide

C12H14N2O3 — CID 124571494

IUPACN-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
SMILESCC[C@H](CC#N)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H14N2O3/c1-2-8(6-7-13)14-12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,2,6H2,1H3,(H,14,17)/t8-/m1/s1
InChIKeyXHTIMCQQTUJCLA-MRVPVSSYSA-N
MW234.25 g/mol
LogP1.52
Rot. Bonds4

About N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide

N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide (PubChem CID 124571494) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
PubChem CID124571494
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
SMILESCC[C@H](CC#N)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H14N2O3/c1-2-8(6-7-13)14-12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,2,6H2,1H3,(H,14,17)/t8-/m1/s1
InChIKeyXHTIMCQQTUJCLA-MRVPVSSYSA-N
XLogP1.52
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
N-[(2R)-1-cyanobutan-2-yl]-6-hydroxynaphthalene-1-carboxamide
CID 125421842
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
2-bromo-N-(1-cyanobutan-2-yl)pyridine-3-carboxamide
CID 104694857
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 55179032
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide (CID 124571494) is N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide is CC[C@H](CC#N)NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide?
The InChIKey is XHTIMCQQTUJCLA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-8(6-7-13)14-12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,2,6H2,1H3,(H,14,17)/t8-/m1/s1.
What are the key properties of N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide?
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 234.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 124571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).