4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide

C17H17ClN2O3 — CID 3319431

IUPAC4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-3-11-6-5-7-12(4-2)16(11)19-17(21)14-9-8-13(18)10-15(14)20(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)
InChIKeyDJPVDBXIGLWZGP-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.63
Rot. Bonds5

About 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide

4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide (PubChem CID 3319431) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
PubChem CID3319431
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-3-11-6-5-7-12(4-2)16(11)19-17(21)14-9-8-13(18)10-15(14)20(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)
InChIKeyDJPVDBXIGLWZGP-UHFFFAOYSA-N
XLogP4.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.63
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

4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
N-[2-(2-amino-2-oxoethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 47037281
4-chloro-2-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9293301
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
2,4-dichloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 779360
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
CID 19171818
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide (CID 3319431) is 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide is CCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide?
The InChIKey is DJPVDBXIGLWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-11-6-5-7-12(4-2)16(11)19-17(21)14-9-8-13(18)10-15(14)20(22)23/h5-10H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide?
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide has a molecular weight of 332.79 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 3319431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).