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

C12H15ClN2O3 — CID 79833351

IUPAC3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyRFUKIISMJLCZSJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.17
Rot. Bonds4

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

3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide (PubChem CID 79833351) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
PubChem CID79833351
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyRFUKIISMJLCZSJ-UHFFFAOYSA-N
XLogP3.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.17
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

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CID 103738044
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
CID 115541131
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
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CID 79817560
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide (CID 79833351) is 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide is CCC(C)(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is RFUKIISMJLCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)8-6-5-7-9(13)10(8)15(17)18/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide?
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 79833351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).