N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide

C13H15N3O3 — CID 54992866

IUPACN-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)12-9-11(16(18)19)6-5-10(12)2/h5-6,9H,3-4,8H2,1-2H3
InChIKeyLDWCDAIDVZOYJK-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.28
Rot. Bonds5

About N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide

N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide (PubChem CID 54992866) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
PubChem CID54992866
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)12-9-11(16(18)19)6-5-10(12)2/h5-6,9H,3-4,8H2,1-2H3
InChIKeyLDWCDAIDVZOYJK-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-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
2-amino-N-(2-cyanoethyl)-N-ethyl-5-nitropyridine-3-carboxamide
CID 104589851
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
CID 63179655
5-amino-N-(2-cyanoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 102705262
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548786

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide (CID 54992866) is N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide is CCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide?
The InChIKey is LDWCDAIDVZOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-15(8-4-7-14)13(17)12-9-11(16(18)19)6-5-10(12)2/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide?
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-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-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 54992866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).