N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide

C11H12N2O3 — CID 103956790

IUPACN-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
SMILESCC(CC#N)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O3/c1-7(4-5-12)13-11(16)8-2-3-9(14)10(15)6-8/h2-3,6-7,14-15H,4H2,1H3,(H,13,16)
InChIKeyLAPJVTDBAJUTHE-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.13
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide

N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide (PubChem CID 103956790) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
PubChem CID103956790
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC NameN-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide
SMILESCC(CC#N)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O3/c1-7(4-5-12)13-11(16)8-2-3-9(14)10(15)6-8/h2-3,6-7,14-15H,4H2,1H3,(H,13,16)
InChIKeyLAPJVTDBAJUTHE-UHFFFAOYSA-N
XLogP1.13
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.13
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

4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
N-(1-cyanopropan-2-yl)-3,4-diethoxybenzamide
CID 47087147
N-(1-cyanopropan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764863
N-(1-cyanopropan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 55220483
N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 94346399
N-(1-cyanopropan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865375
N-(1-cyanopropan-2-yl)-3-(difluoromethoxy)benzamide
CID 55032759
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
N-(1-cyanopropan-2-yl)quinoline-6-carboxamide
CID 55118524
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-(1-cyanopropan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 104917326
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide (CID 103956790) is N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide is CC(CC#N)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide?
The InChIKey is LAPJVTDBAJUTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7(4-5-12)13-11(16)8-2-3-9(14)10(15)6-8/h2-3,6-7,14-15H,4H2,1H3,(H,13,16).
What are the key properties of N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide?
N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide has a molecular weight of 220.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 103956790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).