3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide

C13H17ClN2O3 — CID 103738044

IUPAC3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-13(3,5-2)15-12(17)9-7-6-8-10(14)11(9)16(18)19/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyVSPIXQXWFSGFCE-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide

3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide (PubChem CID 103738044) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
PubChem CID103738044
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-13(3,5-2)15-12(17)9-7-6-8-10(14)11(9)16(18)19/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyVSPIXQXWFSGFCE-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.56
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

3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
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3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
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2-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzamide
CID 106331395
3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
CID 79817560
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
2-chloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303738
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide (CID 103738044) is 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide is CCC(C)(CC)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is VSPIXQXWFSGFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-13(3,5-2)15-12(17)9-7-6-8-10(14)11(9)16(18)19/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide?
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 103738044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).