3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide

C12H12ClN3O3 — CID 103873377

IUPAC3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H12ClN3O3/c1-3-12(2,7-14)15-11(17)8-4-5-10(16(18)19)9(13)6-8/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyWJVZNQKRKZTIFU-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.67
Rot. Bonds4

About 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide

3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide (PubChem CID 103873377) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
PubChem CID103873377
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H12ClN3O3/c1-3-12(2,7-14)15-11(17)8-4-5-10(16(18)19)9(13)6-8/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyWJVZNQKRKZTIFU-UHFFFAOYSA-N
XLogP2.67
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.67
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

3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
CID 61119589
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
N-(2-cyanobutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide (CID 103873377) is 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide is CCC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide?
The InChIKey is WJVZNQKRKZTIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-3-12(2,7-14)15-11(17)8-4-5-10(16(18)19)9(13)6-8/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide?
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide has a molecular weight of 281.70 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 103873377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).