2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide

C12H15ClN2O3 — CID 2668692

IUPAC2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)9-7-8(15(17)18)5-6-10(9)13/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyUZFRYHCMAPZWIY-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide

2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide (PubChem CID 2668692) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
PubChem CID2668692
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
SMILESCCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)9-7-8(15(17)18)5-6-10(9)13/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyUZFRYHCMAPZWIY-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

N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
N-(1-amino-2-cyclopropylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 115307722
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide (CID 2668692) is 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide is CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is UZFRYHCMAPZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-4-12(2,3)14-11(16)9-7-8(15(17)18)5-6-10(9)13/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide?
2-chloro-N-(2-methylbutan-2-yl)-5-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 2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 2668692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).