N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide

C13H16Cl2N2O3 — CID 43215514

IUPACN-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-5-6-16(4-2)13(18)9-7-10(14)12(15)11(8-9)17(19)20/h7-8H,3-6H2,1-2H3
InChIKeyAXEDNLZCVGLUEJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.16
Rot. Bonds6

About N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide

N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide (PubChem CID 43215514) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
PubChem CID43215514
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC NameN-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-5-6-16(4-2)13(18)9-7-10(14)12(15)11(8-9)17(19)20/h7-8H,3-6H2,1-2H3
InChIKeyAXEDNLZCVGLUEJ-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.16
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-chloro-3,5-dinitrobenzamide
CID 4634267
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
4-amino-3-chloro-N-ethyl-N-(2-methoxyethyl)-5-nitrobenzamide
CID 62162114
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
3,4,5-trichloro-N,N-diethylbenzamide
CID 50849492
N-butyl-2,6-dichloro-N-ethylpyridine-4-carboxamide
CID 43090789
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide?
The IUPAC name of N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide (CID 43215514) is N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide?
The canonical SMILES for N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide is CCCCN(CC)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide?
The InChIKey is AXEDNLZCVGLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-5-6-16(4-2)13(18)9-7-10(14)12(15)11(8-9)17(19)20/h7-8H,3-6H2,1-2H3.
What are the key properties of N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide?
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide has a molecular weight of 319.19 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 43215514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).