5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide

C13H17ClN2O3 — CID 63965618

IUPAC5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-5-13(2,3)15(4)12(17)10-8-9(14)6-7-11(10)16(18)19/h6-8H,5H2,1-4H3
InChIKeyRXLAOEYNMOTKPF-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.51
Rot. Bonds4

About 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide

5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 63965618) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID63965618
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-5-13(2,3)15(4)12(17)10-8-9(14)6-7-11(10)16(18)19/h6-8H,5H2,1-4H3
InChIKeyRXLAOEYNMOTKPF-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.51
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

5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide (CID 63965618) is 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide is CCC(C)(C)N(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is RXLAOEYNMOTKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-5-13(2,3)15(4)12(17)10-8-9(14)6-7-11(10)16(18)19/h6-8H,5H2,1-4H3.
What are the key properties of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 63965618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).