3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide

C14H18Cl2N2O3 — CID 106355593

IUPAC3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)12(4-5-15)17-13(19)9-6-10(16)8-11(7-9)18(20)21/h6-8,12H,4-5H2,1-3H3,(H,17,19)
InChIKeyJQOOPLBZNJESAA-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.02
Rot. Bonds5

About 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide

3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide (PubChem CID 106355593) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
PubChem CID106355593
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)12(4-5-15)17-13(19)9-6-10(16)8-11(7-9)18(20)21/h6-8,12H,4-5H2,1-3H3,(H,17,19)
InChIKeyJQOOPLBZNJESAA-UHFFFAOYSA-N
XLogP4.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355662
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
CID 106355623
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
3-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347896

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide (CID 106355593) is 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide is CC(C)(C)C(CCCl)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide?
The InChIKey is JQOOPLBZNJESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-14(2,3)12(4-5-15)17-13(19)9-6-10(16)8-11(7-9)18(20)21/h6-8,12H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide?
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide has a molecular weight of 333.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 106355593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).