N-(1-cyanopropan-2-yl)-2-nitrobenzamide

C11H11N3O3 — CID 62090619

IUPACN-(1-cyanopropan-2-yl)-2-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8(6-7-12)13-11(15)9-4-2-3-5-10(9)14(16)17/h2-5,8H,6H2,1H3,(H,13,15)
InChIKeyJFVIXPIDHFAFIL-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.63
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-2-nitrobenzamide

N-(1-cyanopropan-2-yl)-2-nitrobenzamide (PubChem CID 62090619) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-nitrobenzamide
PubChem CID62090619
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN-(1-cyanopropan-2-yl)-2-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8(6-7-12)13-11(15)9-4-2-3-5-10(9)14(16)17/h2-5,8H,6H2,1H3,(H,13,15)
InChIKeyJFVIXPIDHFAFIL-UHFFFAOYSA-N
XLogP1.63
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.63
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
N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide
CID 129403222
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
CID 87994306
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-nitrobenzamide (CID 62090619) is N-(1-cyanopropan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-nitrobenzamide is CC(CC#N)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-nitrobenzamide?
The InChIKey is JFVIXPIDHFAFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8(6-7-12)13-11(15)9-4-2-3-5-10(9)14(16)17/h2-5,8H,6H2,1H3,(H,13,15).
What are the key properties of N-(1-cyanopropan-2-yl)-2-nitrobenzamide?
N-(1-cyanopropan-2-yl)-2-nitrobenzamide has a molecular weight of 233.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 62090619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).