3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide

C12H12ClN3O3 — CID 78995072

IUPAC3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
SMILESCCCC(C#N)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN3O3/c1-2-3-10(7-14)15-12(17)8-4-9(13)6-11(5-8)16(18)19/h4-6,10H,2-3H2,1H3,(H,15,17)
InChIKeyNXQSAVGLFRXAGE-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.67
Rot. Bonds5

About 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide

3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide (PubChem CID 78995072) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
PubChem CID78995072
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
SMILESCCCC(C#N)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN3O3/c1-2-3-10(7-14)15-12(17)8-4-9(13)6-11(5-8)16(18)19/h4-6,10H,2-3H2,1H3,(H,15,17)
InChIKeyNXQSAVGLFRXAGE-UHFFFAOYSA-N
XLogP2.67
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
N-[chloro(cyano)methyl]-3,5-dinitrobenzamide
CID 141297904
2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
CID 104952754
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide (CID 78995072) is 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide is CCCC(C#N)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide?
The InChIKey is NXQSAVGLFRXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-3-10(7-14)15-12(17)8-4-9(13)6-11(5-8)16(18)19/h4-6,10H,2-3H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide?
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide has a molecular weight of 281.70 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide is sourced from PubChem (CID 78995072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).