3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide

C13H19ClN4O3 — CID 63004226

IUPAC3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CCCNC(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN4O3/c1-8(2)4-3-5-16-13(19)9-6-10(14)12(17-15)11(7-9)18(20)21/h6-8,17H,3-5,15H2,1-2H3,(H,16,19)
InChIKeyYRECFDIESVZQHZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.70
Rot. Bonds7

About 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide

3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide (PubChem CID 63004226) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
PubChem CID63004226
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CCCNC(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN4O3/c1-8(2)4-3-5-16-13(19)9-6-10(14)12(17-15)11(7-9)18(20)21/h6-8,17H,3-5,15H2,1-2H3,(H,16,19)
InChIKeyYRECFDIESVZQHZ-UHFFFAOYSA-N
XLogP2.70
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3-chloro-N-(2-ethoxyethyl)-4-hydrazinyl-5-nitrobenzamide
CID 62234304
3-chloro-4-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzamide
CID 62243070
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3-chloro-N-cyclopropyl-4-hydrazinyl-5-nitrobenzamide
CID 62236284
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
3-chloro-4-hydrazinyl-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62241877

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide (CID 63004226) is 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide is CC(C)CCCNC(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide?
The InChIKey is YRECFDIESVZQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-8(2)4-3-5-16-13(19)9-6-10(14)12(17-15)11(7-9)18(20)21/h6-8,17H,3-5,15H2,1-2H3,(H,16,19).
What are the key properties of 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide?
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide is sourced from PubChem (CID 63004226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).