N-(1-cyanoethyl)-2-nitrobenzamide

C10H9N3O3 — CID 55139517

IUPACN-(1-cyanoethyl)-2-nitrobenzamide
SMILESCC(C#N)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3/c1-7(6-11)12-10(14)8-4-2-3-5-9(8)13(15)16/h2-5,7H,1H3,(H,12,14)
InChIKeyLVSUPHVMZKKLSL-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.24
Rot. Bonds3

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

N-(1-cyanoethyl)-2-nitrobenzamide (PubChem CID 55139517) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-2-nitrobenzamide
PubChem CID55139517
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC NameN-(1-cyanoethyl)-2-nitrobenzamide
SMILESCC(C#N)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O3/c1-7(6-11)12-10(14)8-4-2-3-5-9(8)13(15)16/h2-5,7H,1H3,(H,12,14)
InChIKeyLVSUPHVMZKKLSL-UHFFFAOYSA-N
XLogP1.24
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.24
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-methyl-3-nitrobenzamide
CID 61120058
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
CID 145371550
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
CID 87926928

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-2-nitrobenzamide?
The IUPAC name of N-(1-cyanoethyl)-2-nitrobenzamide (CID 55139517) is N-(1-cyanoethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-nitrobenzamide?
The canonical SMILES for N-(1-cyanoethyl)-2-nitrobenzamide is CC(C#N)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanoethyl)-2-nitrobenzamide?
The InChIKey is LVSUPHVMZKKLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7(6-11)12-10(14)8-4-2-3-5-9(8)13(15)16/h2-5,7H,1H3,(H,12,14).
What are the key properties of N-(1-cyanoethyl)-2-nitrobenzamide?
N-(1-cyanoethyl)-2-nitrobenzamide has a molecular weight of 219.20 g/mol, XLogP of 1.24, 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-nitrobenzamide is sourced from PubChem (CID 55139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).