N-tert-butyl-5-chloro-2-nitrobenzamide

C11H13ClN2O3 — CID 895967

IUPACN-tert-butyl-5-chloro-2-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-11(2,3)13-10(15)8-6-7(12)4-5-9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyVRUZAGKMLZNXMG-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.78
Rot. Bonds2

About N-tert-butyl-5-chloro-2-nitrobenzamide

N-tert-butyl-5-chloro-2-nitrobenzamide (PubChem CID 895967) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-tert-butyl-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-tert-butyl-5-chloro-2-nitrobenzamide
PubChem CID895967
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-tert-butyl-5-chloro-2-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-11(2,3)13-10(15)8-6-7(12)4-5-9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyVRUZAGKMLZNXMG-UHFFFAOYSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.78
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

Benzamide, 5-chloro-2-(methylamino)-
CID 97387
2-Amino-5-chlorobenzamide
CID 78876
N,N-dibutyl-5-chloro-2-nitrobenzamide
CID 1741603
4-chloro-N,N-dimethyl-2-nitrobenzamide
CID 789186
Benzamide, 2-amino-5-chloro-N-methyl-
CID 209072
2-amino-N-(4-chlorophenyl)benzamide
CID 670472
N-isopropyl-2-nitrobenzamide
CID 738244
N-allyl-3-chloro-4-nitrobenzamide
CID 1744671
2-chloro-N-(2-ethylphenyl)-5-nitrobenzamide
CID 710809
2-chloro-N-(2-methylphenyl)-5-nitrobenzamide
CID 711412
4-chloro-2-nitro-N-(2-phenylethyl)benzamide
CID 694542
N-benzyl-4-chloro-2-nitrobenzamide
CID 789173

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-chloro-2-nitrobenzamide?
The IUPAC name of N-tert-butyl-5-chloro-2-nitrobenzamide (CID 895967) is N-tert-butyl-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-tert-butyl-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-tert-butyl-5-chloro-2-nitrobenzamide is CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-5-chloro-2-nitrobenzamide?
The InChIKey is VRUZAGKMLZNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(2,3)13-10(15)8-6-7(12)4-5-9(8)14(16)17/h4-6H,1-3H3,(H,13,15).
What are the key properties of N-tert-butyl-5-chloro-2-nitrobenzamide?
N-tert-butyl-5-chloro-2-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 895967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).