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

C12H15ClN2O4 — CID 107317151

IUPAC4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
SMILESO=C(NCCCCCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c13-10-5-4-9(8-11(10)15(18)19)12(17)14-6-2-1-3-7-16/h4-5,8,16H,1-3,6-7H2,(H,14,17)
InChIKeyREBXUMSWPIGNCT-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.14
Rot. Bonds7

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

4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide (PubChem CID 107317151) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
PubChem CID107317151
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
SMILESO=C(NCCCCCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c13-10-5-4-9(8-11(10)15(18)19)12(17)14-6-2-1-3-7-16/h4-5,8,16H,1-3,6-7H2,(H,14,17)
InChIKeyREBXUMSWPIGNCT-UHFFFAOYSA-N
XLogP2.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.14
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'}

Analyze 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide (CID 107317151) is 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide is O=C(NCCCCCO)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide?
The InChIKey is REBXUMSWPIGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-10-5-4-9(8-11(10)15(18)19)12(17)14-6-2-1-3-7-16/h4-5,8,16H,1-3,6-7H2,(H,14,17).
What are the key properties of 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide?
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide is sourced from PubChem (CID 107317151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).