3-hydroxy-4-nitro-N-octylbenzamide

C15H22N2O4 — CID 107076296

IUPAC3-hydroxy-4-nitro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-10-16-15(19)12-8-9-13(17(20)21)14(18)11-12/h8-9,11,18H,2-7,10H2,1H3,(H,16,19)
InChIKeyDSELMDLWPYKVDK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.39
Rot. Bonds9

About 3-hydroxy-4-nitro-N-octylbenzamide

3-hydroxy-4-nitro-N-octylbenzamide (PubChem CID 107076296) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-octylbenzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-octylbenzamide
PubChem CID107076296
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-hydroxy-4-nitro-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-10-16-15(19)12-8-9-13(17(20)21)14(18)11-12/h8-9,11,18H,2-7,10H2,1H3,(H,16,19)
InChIKeyDSELMDLWPYKVDK-UHFFFAOYSA-N
XLogP3.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
4-amino-N-dodecyl-3-hydroxybenzamide
CID 22411110
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-octylbenzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-octylbenzamide (CID 107076296) is 3-hydroxy-4-nitro-N-octylbenzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-octylbenzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-octylbenzamide?
The InChIKey is DSELMDLWPYKVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-10-16-15(19)12-8-9-13(17(20)21)14(18)11-12/h8-9,11,18H,2-7,10H2,1H3,(H,16,19).
What are the key properties of 3-hydroxy-4-nitro-N-octylbenzamide?
3-hydroxy-4-nitro-N-octylbenzamide has a molecular weight of 294.35 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-octylbenzamide is sourced from PubChem (CID 107076296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).