N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide

C15H20ClN3O5 — CID 4089041

IUPACN,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
SMILESCCC(C)N(C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C15H20ClN3O5/c1-5-9(3)17(10(4)6-2)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h7-10H,5-6H2,1-4H3
InChIKeyAAHHOVGCIVCZLR-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.20
Rot. Bonds7

About N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide

N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide (PubChem CID 4089041) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
PubChem CID4089041
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC NameN,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
SMILESCCC(C)N(C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C15H20ClN3O5/c1-5-9(3)17(10(4)6-2)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h7-10H,5-6H2,1-4H3
InChIKeyAAHHOVGCIVCZLR-UHFFFAOYSA-N
XLogP4.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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,N-dibutyl-4-chloro-3,5-dinitrobenzamide
CID 4634267
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 115636278
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092

Frequently Asked Questions

What is the IUPAC name of N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide?
The IUPAC name of N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide (CID 4089041) is N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide is CCC(C)N(C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1)C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide?
The InChIKey is AAHHOVGCIVCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-5-9(3)17(10(4)6-2)15(20)11-7-12(18(21)22)14(16)13(8-11)19(23)24/h7-10H,5-6H2,1-4H3.
What are the key properties of N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide?
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide has a molecular weight of 357.79 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 4089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).