N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide

C11H11N3O3 — CID 61120058

IUPACN-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,1-2H3,(H,13,15)
InChIKeyGPDDTROPVJHYRH-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.55
Rot. Bonds3

About N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide

N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide (PubChem CID 61120058) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
PubChem CID61120058
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,1-2H3,(H,13,15)
InChIKeyGPDDTROPVJHYRH-UHFFFAOYSA-N
XLogP1.55
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide (CID 61120058) is N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(C)C#N)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide?
The InChIKey is GPDDTROPVJHYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,1-2H3,(H,13,15).
What are the key properties of N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide?
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide has a molecular weight of 233.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 61120058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).