3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide

C13H16Cl2N2O3 — CID 115622723

IUPAC3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
SMILESCC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(13(2,3)4)16-12(18)8-5-9(14)11(15)10(6-8)17(19)20/h5-7H,1-4H3,(H,16,18)
InChIKeyKOJYDIXXKNNFAH-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.07
Rot. Bonds3

About 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide

3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide (PubChem CID 115622723) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
PubChem CID115622723
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
SMILESCC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(13(2,3)4)16-12(18)8-5-9(14)11(15)10(6-8)17(19)20/h5-7H,1-4H3,(H,16,18)
InChIKeyKOJYDIXXKNNFAH-UHFFFAOYSA-N
XLogP4.07
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
CID 113346760
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide (CID 115622723) is 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide is CC(NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is KOJYDIXXKNNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(13(2,3)4)16-12(18)8-5-9(14)11(15)10(6-8)17(19)20/h5-7H,1-4H3,(H,16,18).
What are the key properties of 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide?
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 319.19 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 115622723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).