3-chloro-N-hexyl-4-nitrobenzamide

C13H17ClN2O3 — CID 82781291

IUPAC3-chloro-N-hexyl-4-nitrobenzamide
SMILESCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyKVFPERFDCPXIAH-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.56
Rot. Bonds7

About 3-chloro-N-hexyl-4-nitrobenzamide

3-chloro-N-hexyl-4-nitrobenzamide (PubChem CID 82781291) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-N-hexyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-hexyl-4-nitrobenzamide
PubChem CID82781291
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-N-hexyl-4-nitrobenzamide
SMILESCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyKVFPERFDCPXIAH-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexyl-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-hexyl-4-nitrobenzamide (CID 82781291) is 3-chloro-N-hexyl-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-hexyl-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-hexyl-4-nitrobenzamide is CCCCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-hexyl-4-nitrobenzamide?
The InChIKey is KVFPERFDCPXIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-4-5-8-15-13(17)10-6-7-12(16(18)19)11(14)9-10/h6-7,9H,2-5,8H2,1H3,(H,15,17).
What are the key properties of 3-chloro-N-hexyl-4-nitrobenzamide?
3-chloro-N-hexyl-4-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexyl-4-nitrobenzamide is sourced from PubChem (CID 82781291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).