N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide

C13H15N3O3 — CID 54993104

IUPACN-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)11-5-6-12(16(18)19)10(2)9-11/h5-6,9H,3-4,8H2,1-2H3
InChIKeySFWUROHAQBMTSC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.28
Rot. Bonds5

About N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide

N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide (PubChem CID 54993104) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
PubChem CID54993104
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)11-5-6-12(16(18)19)10(2)9-11/h5-6,9H,3-4,8H2,1-2H3
InChIKeySFWUROHAQBMTSC-UHFFFAOYSA-N
XLogP2.28
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
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-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
N,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide (CID 54993104) is N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide is CCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The InChIKey is SFWUROHAQBMTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)11-5-6-12(16(18)19)10(2)9-11/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide has a molecular weight of 261.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 54993104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).