N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide

C12H13N3O3 — CID 113227352

IUPACN-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N(C)CCC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-6-10(8-11(7-9)15(17)18)12(16)14(2)5-3-4-13/h6-8H,3,5H2,1-2H3
InChIKeyZWAHNWYBKUWVCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.89
Rot. Bonds4

About N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide

N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide (PubChem CID 113227352) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
PubChem CID113227352
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N(C)CCC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-9-6-10(8-11(7-9)15(17)18)12(16)14(2)5-3-4-13/h6-8H,3,5H2,1-2H3
InChIKeyZWAHNWYBKUWVCW-UHFFFAOYSA-N
XLogP1.89
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.89
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-cyclopropyl-3-methyl-5-nitrobenzamide
CID 115642412
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
N-[(2-hydroxycyclopentyl)methyl]-N,3-dimethyl-5-nitrobenzamide
CID 109399831
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide (CID 113227352) is N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide is Cc1cc(C(=O)N(C)CCC#N)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide?
The InChIKey is ZWAHNWYBKUWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-9-6-10(8-11(7-9)15(17)18)12(16)14(2)5-3-4-13/h6-8H,3,5H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide?
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide has a molecular weight of 247.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide is sourced from PubChem (CID 113227352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).