4-bromo-N,N-dibutyl-3-nitrobenzamide

C15H21BrN2O3 — CID 43244140

IUPAC4-bromo-N,N-dibutyl-3-nitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeySKTBXSGDYPOIRE-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.40
Rot. Bonds8

About 4-bromo-N,N-dibutyl-3-nitrobenzamide

4-bromo-N,N-dibutyl-3-nitrobenzamide (PubChem CID 43244140) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromo-N,N-dibutyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N,N-dibutyl-3-nitrobenzamide
PubChem CID43244140
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-bromo-N,N-dibutyl-3-nitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21BrN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeySKTBXSGDYPOIRE-UHFFFAOYSA-N
XLogP4.40
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
N,N-dibutyl-4-chloro-3,5-dinitrobenzamide
CID 4634267
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-dibutyl-3-nitrobenzamide?
The IUPAC name of 4-bromo-N,N-dibutyl-3-nitrobenzamide (CID 43244140) is 4-bromo-N,N-dibutyl-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N,N-dibutyl-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N,N-dibutyl-3-nitrobenzamide is CCCCN(CCCC)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N,N-dibutyl-3-nitrobenzamide?
The InChIKey is SKTBXSGDYPOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 4-bromo-N,N-dibutyl-3-nitrobenzamide?
4-bromo-N,N-dibutyl-3-nitrobenzamide has a molecular weight of 357.25 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-dibutyl-3-nitrobenzamide is sourced from PubChem (CID 43244140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).