3-chloro-N-(5-methylhexyl)-4-nitrobenzamide

C14H19ClN2O3 — CID 82781662

IUPAC3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
SMILESCC(C)CCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)5-3-4-8-16-14(18)11-6-7-13(17(19)20)12(15)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyJXIQAABZIBEGJO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.80
Rot. Bonds7

About 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide

3-chloro-N-(5-methylhexyl)-4-nitrobenzamide (PubChem CID 82781662) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
PubChem CID82781662
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
SMILESCC(C)CCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)5-3-4-8-16-14(18)11-6-7-13(17(19)20)12(15)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyJXIQAABZIBEGJO-UHFFFAOYSA-N
XLogP3.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.80
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

3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide (CID 82781662) is 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide is CC(C)CCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide?
The InChIKey is JXIQAABZIBEGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)5-3-4-8-16-14(18)11-6-7-13(17(19)20)12(15)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide?
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methylhexyl)-4-nitrobenzamide is sourced from PubChem (CID 82781662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).