N,N-dibutyl-4-chloro-3,5-dinitrobenzamide

C15H20ClN3O5 — CID 4634267

IUPACN,N-dibutyl-4-chloro-3,5-dinitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O5/c1-3-5-7-17(8-6-4-2)15(20)11-9-12(18(21)22)14(16)13(10-11)19(23)24/h9-10H,3-8H2,1-2H3
InChIKeyBXBHYAMITGTMCG-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.20
Rot. Bonds9

About N,N-dibutyl-4-chloro-3,5-dinitrobenzamide

N,N-dibutyl-4-chloro-3,5-dinitrobenzamide (PubChem CID 4634267) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-3,5-dinitrobenzamide
PubChem CID4634267
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC NameN,N-dibutyl-4-chloro-3,5-dinitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O5/c1-3-5-7-17(8-6-4-2)15(20)11-9-12(18(21)22)14(16)13(10-11)19(23)24/h9-10H,3-8H2,1-2H3
InChIKeyBXBHYAMITGTMCG-UHFFFAOYSA-N
XLogP4.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
CID 62165643
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855712
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
N,N-dibutyl-3,4,5-trifluorobenzamide
CID 63188520

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-3,5-dinitrobenzamide?
The IUPAC name of N,N-dibutyl-4-chloro-3,5-dinitrobenzamide (CID 4634267) is N,N-dibutyl-4-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N,N-dibutyl-4-chloro-3,5-dinitrobenzamide is CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dibutyl-4-chloro-3,5-dinitrobenzamide?
The InChIKey is BXBHYAMITGTMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-3-5-7-17(8-6-4-2)15(20)11-9-12(18(21)22)14(16)13(10-11)19(23)24/h9-10H,3-8H2,1-2H3.
What are the key properties of N,N-dibutyl-4-chloro-3,5-dinitrobenzamide?
N,N-dibutyl-4-chloro-3,5-dinitrobenzamide has a molecular weight of 357.79 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 4634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).